InChI=1/C7H9ClO4/c1-11-6(9)3-5(8)4-7(10)12-2/h3H,4H2,1-2H3

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Search term: QDMDYMAXAZKWQJ-UHFFFAOYAY
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Inherent Properties, Identifiers and References

ChemSpider ID:	3390912
Empirical Formula:	C₇H₉ClO₄
Molecular Weight:	192.597
Nominal Mass:	192 Da
Average Mass:	192.597 Da
Monoisotopic Mass:	192.018936 Da

Systematic Name:

dimethyl 3-chloropent-2-enedioate

SMILES:

ClC(=CC(=O)OC)CC(=O)OC

InChI:

InChI=1/C7H9ClO4/c1-11-6(9)3-5(8)4-7(10)12-2/h3H,4H2,1-2H3

InChIKey:

QDMDYMAXAZKWQJ-UHFFFAOYAY

Std. InChI:

InChI=1S/C7H9ClO4/c1-11-6(9)3-5(8)4-7(10)12-2/h3H,4H2,1-2H3

Std. InChIKey:

QDMDYMAXAZKWQJ-UHFFFAOYSA-N

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ACD/Labs Predicted Properties

ACD/LogP:	2.01	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.01	ACD/LogD (pH 7.4):	2.01
ACD/BCF (pH 5.5):	19.99	ACD/BCF (pH 7.4):	19.99
ACD/KOC (pH 5.5):	296.97	ACD/KOC (pH 7.4):	296.97
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.461	Molar Refractivity:	42.77 cm³
Molar Volume:	155.8 cm³	Polarizability:	16.95 10^-24cm³
Surface Tension:	36 dyne/cm	Density:	1.235 g/cm³
Flash Point:	97.4 °C	Enthalpy of Vaporization:	47.59 kJ/mol
Boiling Point:	239.1 °C at 760 mmHg	Vapour Pressure:	0.041 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.403  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4749
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15485 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -4.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8928
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8808  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9272  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8841
   Biowin6 (MITI Non-Linear Model):   0.8476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9585
 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):  49.1 Pa (0.368 mm Hg)
  Log Koa (Koawin est  ): 6.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-008 
       Octanol/air (Koa) model:  3.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-006 
       Mackay model           :  4.89E-006 
       Octanol/air (Koa) model:  2.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1119 E-12 cm3/molecule-sec
      Half-Life =     1.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.048 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.265E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.573  days   
  Kb Half-Life at pH 7:     245.732  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.203 (BCF = 1.597)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3278  hours   (136.6 days)
    Half-Life from Model Lake : 3.587E+004  hours   (1495 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            29.7         1000       
   Water     38.8            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 429 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 2, 0, 6, 1, 0, 4, 2, 0, 2, 3, 0, 0

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