ChemSpider 2D Image | 4-Carbamimidoylphenyl (2E)-3-(2-methylphenyl)acrylate | C17H16N2O2

4-Carbamimidoylphenyl (2E)-3-(2-methylphenyl)acrylate

  • Molecular FormulaC17H16N2O2
  • Average mass280.321 Da
  • Monoisotopic mass280.121185 Da
  • ChemSpider ID20143848
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-(2-Méthylphényl)acrylate de 4-carbamimidoylphényle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-methylphenyl)-, 4-(aminoiminomethyl)phenyl ester, (2E)- [ACD/Index Name]
4-Carbamimidoylphenyl (2E)-3-(2-methylphenyl)acrylate [ACD/IUPAC Name]
4-Carbamimidoylphenyl-(2E)-3-(2-methylphenyl)acrylat [German] [ACD/IUPAC Name]
103499-68-9 [RN]
2-Propenoic acid,2-methyl-3-phenyl-, 4-(aminoiminomethyl)phenyl ester
4-amidinophenyl 2-methylcinnamate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 455.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.5±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 81.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 9.65
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 9.82
Polar Surface Area: 76 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 245.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-008  (Modified Grain method)
    Subcooled liquid VP: 2.15E-006 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):  55.65
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.554E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8429
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3415
   Biowin6 (MITI Non-Linear Model):   0.1424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2743
 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):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 12.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8169 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.4769 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.629 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.493 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): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.456E+004
      Log Koc:  4.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.898  days   
  Kb Half-Life at pH 7:       2.762  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.516 (BCF = 32.78)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+008  hours   (7.103E+006 days)
    Half-Life from Model Lake :  1.86E+009  hours   (7.749E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       6.57e-005       4.38         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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