InChI=1/C17H16O2/c1-13-8-10-16(12-14(13)2)19-17(18)11-9-15-6-4-3-5-7-15/h3-12H,1-2H3/b11-9+

Inherent Properties, Identifiers and References

ChemSpider ID:	836739
Empirical Formula:	C₁₇H₁₆O₂
Molecular Weight:	252.3077
Nominal Mass:	252 Da
Average Mass:	252.3077 Da
Monoisotopic Mass:	252.11503 Da

Systematic Name:

3,4-dimethylphenyl (2E)-3-phenylprop-2-enoate

SMILES:

O=C(Oc1cc(c(cc1)C)C)\C=C\c2ccccc2 Copy

InChI:

InChI=1/C17H16O2/c1-13-8-10-16(12-14(13)2)19-17(18)11-9-15-6-4-3-5-7-15/h3-12H,1-2H3/b11-9+ Copy

InChIKey:

DDEHGFGGVWUTGA-PKNBQFBNBQ

Std. InChI:

InChI=1S/C17H16O2/c1-13-8-10-16(12-14(13)2)19-17(18)11-9-15-6-4-3-5-7-15/h3-12H,1-2H3/b11-9+ Copy

Std. InChIKey:

DDEHGFGGVWUTGA-PKNBQFBNSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.99	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.599	Molar Refractivity:	78.07 cm³
Molar Volume:	228.4 cm³	Polarizability:	30.94 10^-24cm³
Surface Tension:	42.2 dyne/cm	Density:	1.104 g/cm³
Flash Point:	173.2 °C	Enthalpy of Vaporization:	66.28 kJ/mol
Boiling Point:	410.4 °C at 760 mmHg	Vapour Pressure:	6.03E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  2.368
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -4.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0390
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.3363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4279
 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):  0.0111 Pa (8.33E-005 mm Hg)
  Log Koa (Koawin est  ): 8.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00966 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2806 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  30.9406 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.539 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.148 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): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+004
      Log Koc:  4.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.885E-002  L/mol-sec
  Kb Half-Life at pH 8:     116.515  days   
  Kb Half-Life at pH 7:       3.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.895 (BCF = 784.5)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      501.6  hours   (20.9 days)
    Half-Life from Model Lake :       5606  hours   (233.6 days)

 Removal In Wastewater Treatment:
    Total removal:              64.60  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.98  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.234           6.74         1000       
   Water     14.1            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

SimBioSys LASSO

RSC Databases