InChI=1/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+

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Search term: IVNWLXAJTPUMJK-VMPITWQZBU
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Inherent Properties, Identifiers and References

ChemSpider ID:	1041351
Empirical Formula:	C₁₂H₁₂O₄
Molecular Weight:	220.2213
Nominal Mass:	220 Da
Average Mass:	220.2213 Da
Monoisotopic Mass:	220.073559 Da

Systematic Name:

methyl (E)-3-(4-acetoxyphenyl)prop-2-enoate

SMILES:

O=C(Oc1ccc(cc1)\C=C\C(=O)OC)C

InChI:

InChI=1/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+

InChIKey:

IVNWLXAJTPUMJK-VMPITWQZBU

Std. InChI:

InChI=1S/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+

Std. InChIKey:

IVNWLXAJTPUMJK-VMPITWQZSA-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

methyl 3-[4-(acetyloxy)phenyl]acrylate

55226-78-3 [RN]

p-Coumarate, methyl

Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	1.61	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.61	ACD/LogD (pH 7.4):	1.61
ACD/BCF (pH 5.5):	9.92	ACD/BCF (pH 7.4):	9.92
ACD/KOC (pH 5.5):	179.8	ACD/KOC (pH 7.4):	179.8
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.549	Molar Refractivity:	59.89 cm³
Molar Volume:	188 cm³	Polarizability:	23.74 10^-24cm³
Surface Tension:	41.1 dyne/cm	Density:	1.171 g/cm³
Flash Point:	167.3 °C	Enthalpy of Vaporization:	57.93 kJ/mol
Boiling Point:	336.2 °C at 760 mmHg	Vapour Pressure:	0.000114 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00389  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  736.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  888.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -5.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9911
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7905
   Biowin6 (MITI Non-Linear Model):   0.8371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4919
 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):  0.519 Pa (0.00389 mm Hg)
  Log Koa (Koawin est  ): 7.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-006 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000209 
       Mackay model           :  0.000463 
       Octanol/air (Koa) model:  0.000858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8904 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.5504 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.2
      Log Koc:  2.054 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.281E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.263  days   
  Kb Half-Life at pH 7:      62.632  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.804 (BCF = 6.374)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.745E+004  hours   (727 days)
    Half-Life from Model Lake : 1.905E+005  hours   (7936 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.449           8.1          1000       
   Water     28.1            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 516 hr

SimBioSys LASSO

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

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
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
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00