InChI=1/C14H18N2/c1-3-9-15-11-13-7-5-6-8-14(13)16(12-15)10-4-2/h3-8H,1-2,9-12H2

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Search term: AGMWQIOMJVGNAS-UHFFFAOYAU
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Inherent Properties, Identifiers and References

ChemSpider ID:	3429638
Empirical Formula:	C₁₄H₁₈N₂
Molecular Weight:	214.3061
Nominal Mass:	214 Da
Average Mass:	214.3061 Da
Monoisotopic Mass:	214.146999 Da

Systematic Name:

1,3-diallyl-2,4-dihydroquinazoline

SMILES:

c1ccc2c(c1)CN(CN2C\C=C)C\C=C

InChI:

InChI=1/C14H18N2/c1-3-9-15-11-13-7-5-6-8-14(13)16(12-15)10-4-2/h3-8H,1-2,9-12H2

InChIKey:

AGMWQIOMJVGNAS-UHFFFAOYAU

Std. InChI:

InChI=1S/C14H18N2/c1-3-9-15-11-13-7-5-6-8-14(13)16(12-15)10-4-2/h3-8H,1-2,9-12H2

Std. InChIKey:

AGMWQIOMJVGNAS-UHFFFAOYSA-N

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ACD/Labs Predicted Properties

ACD/LogP:	2.74	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.04	ACD/LogD (pH 7.4):	2.72
ACD/BCF (pH 5.5):	14.22	ACD/BCF (pH 7.4):	67.88
ACD/KOC (pH 5.5):	147.19	ACD/KOC (pH 7.4):	702.51
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	6.48 Å²
Index of Refraction:	1.543	Molar Refractivity:	68.31 cm³
Molar Volume:	216.7 cm³	Polarizability:	27.08 10^-24cm³
Surface Tension:	34.1 dyne/cm	Density:	0.988 g/cm³
Flash Point:	134.8 °C	Enthalpy of Vaporization:	55.68 kJ/mol
Boiling Point:	315.6 °C at 760 mmHg	Vapour Pressure:	0.000434 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000296  (Modified Grain method)
    Subcooled liquid VP: 0.00133 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):  1006
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  940.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.297E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -3.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2350
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2160  (months      )
   Biowin4 (Primary Survey Model) :   2.9625  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0378
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2119
 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):  0.177 Pa (0.00133 mm Hg)
  Log Koa (Koawin est  ): 6.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-005 
       Octanol/air (Koa) model:  7.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000611 
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  5.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.9903 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.063 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2499
      Log Koc:  3.398 

 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 = 1.619 (BCF = 41.62)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      102.4  hours   (4.269 days)
    Half-Life from Model Lake :       1240  hours   (51.68 days)

 Removal In Wastewater Treatment:
    Total removal:               6.22  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.64  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0214          0.602        1000       
   Water     15.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.407           1.3e+004     0          
     Persistence Time: 1.46e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8, 4, 0, 6, 6, 0, 0, 2, 4, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.99
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.69
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.09
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.05
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.04
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00