Search term: RHIULBJJKFDJPR-ZKXRSSAFCA (Found by InChIKey (skeleton match))

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5-Ethylpyrimidine-2,4-diol

ChemSpider ID: 66013
Molecular Formula: C₆H₈N₂O₂
Average mass: 140.139893 Da
Monoisotopic mass: 140.058578 Da
Systematic name

5-Ethyl-2,4(1H,3H)-pyrimidinedione
SMILES and InChIs

SMILES:

O=C1\C(=C/NC(=O)N1)CC Copied

Std. InChI:

InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10) Copied

Std. InChIKey:

RHIULBJJKFDJPR-UHFFFAOYSA-N Copied
Cite this record
CSID:66013, http://www.chemspider.com/Chemical-Structure.66013.html (accessed 14:09, May 22, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

303 °C Tokyo Chemical Industry Ltd

308-310 deg C (308-310 °C) Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

300 deg C (300 °C) J and K Scientific

303 °C Tokyo Chemical Industry Ltd

303 deg C (303 °C) Tokyo Chemical Industry Ltd

Miscellaneous
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-0.112	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.11	ACD/LogD (pH 7.4):	-0.13
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	20.69	ACD/KOC (pH 7.4):	19.68
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	58.2 Å²
Index of Refraction:	1.482	Molar Refractivity:	34.331 cm³
Molar Volume:	120.373 cm³	Polarizability:	13.61 10^-24cm³
Surface Tension:	34.3479995727539 dyne/cm	Density:	1.164 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.5E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2924
       log Kow used: 0.17 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1600 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3213.5 mg/L
    Wat Sol (Exper. database match) =  1600.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.2606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7090
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  4.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.00393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3503 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.012 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.28
      Log Koc:  1.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+006  hours   (1.604E+005 days)
    Half-Life from Model Lake : 4.201E+007  hours   (1.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00447         8.03         1000       
   Water     38.3            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.5E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2924
       log Kow used: 0.17 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1600 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3213.5 mg/L
    Wat Sol (Exper. database match) =  1600.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.2606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7090
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  4.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.00393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3503 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.012 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.28
      Log Koc:  1.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+006  hours   (1.604E+005 days)
    Half-Life from Model Lake : 4.201E+007  hours   (1.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00447         8.03         1000       
   Water     38.3            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.37
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.29
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.12
Other Enzymes	ALR2, aldose reductase	1ah3	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	TK, thymidine kinase	1kim	0.02
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	NA, neuraminidase	1a4g	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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5-Ethylpyrimidine-2,4-diol

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Std. InChI:

Std. InChIKey:

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5-Ethylpyrimidine-2,4-diol

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Std. InChI:

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