InChI=1/C5H8O4/c1-5(9-4-7)2-8-3-6/h3-5H,2H2,1H3

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Search term: DUYOHDPGXMPOKD-UHFFFAOYAQ
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Inherent Properties, Identifiers and References

ChemSpider ID:	126238
Empirical Formula:	C₅H₈O₄
Molecular Weight:	132.1146
Nominal Mass:	132 Da
Average Mass:	132.1146 Da
Monoisotopic Mass:	132.042259 Da

Systematic Name:

(2-formyloxy-1-methyl-ethyl) formate

SMILES:

O=COC(C)COC=O

InChI:

InChI=1/C5H8O4/c1-5(9-4-7)2-8-3-6/h3-5H,2H2,1H3

InChIKey:

DUYOHDPGXMPOKD-UHFFFAOYAQ

Std. InChI:

InChI=1S/C5H8O4/c1-5(9-4-7)2-8-3-6/h3-5H,2H2,1H3

Std. InChIKey:

DUYOHDPGXMPOKD-UHFFFAOYSA-N

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,2-propanediol, diformate

53818-14-7 [RN]

Propane-1,2-diyl diformate

1,2-Diformyloxypropane

1,2-Propanediol Diformate

ACD/Labs Predicted Properties

ACD/LogP:	-0.03	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.03	ACD/LogD (pH 7.4):	-0.03
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	23.05	ACD/KOC (pH 7.4):	23.05
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.403	Molar Refractivity:	29.03 cm³
Molar Volume:	118.8 cm³	Polarizability:	11.51 10^-24cm³
Surface Tension:	33.3 dyne/cm	Density:	1.111 g/cm³
Flash Point:	88.4 °C	Enthalpy of Vaporization:	42.08 kJ/mol
Boiling Point:	184.6 °C at 760 mmHg	Vapour Pressure:	0.727 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -101.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.54e+005
       log Kow used: -0.27 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  86 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3642e+005 mg/L
    Wat Sol (Exper. database match) =  86.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-006  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.551E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -4.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0330
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1876  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1150  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0057
   Biowin6 (MITI Non-Linear Model):   0.9812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9604
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.84E+003 Pa (21.3 mm Hg)
  Log Koa (Koawin est  ): 3.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-009 
       Octanol/air (Koa) model:  2.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-008 
       Mackay model           :  8.45E-008 
       Octanol/air (Koa) model:  1.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8233 E-12 cm3/molecule-sec
      Half-Life =     1.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.13E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.979
      Log Koc:  0.296 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.922E+001  L/mol-sec
  Kb Half-Life at pH 8:      10.015  hours  
  Kb Half-Life at pH 7:       4.173  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1623  hours   (67.62 days)
    Half-Life from Model Lake :  1.78E+004  hours   (741.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.85            44.1         1000       
   Water     44.7            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0821          3.24e+003    0          
     Persistence Time: 393 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 3, 0, 3, 2, 0, 4, 2, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.06
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AChE, acetylcholinesterase	1eve	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
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00