ChemSpider 2D Image | AT6200000 | C18H15NO2

AT6200000

  • Molecular FormulaC18H15NO2
  • Average mass277.317 Da
  • Monoisotopic mass277.110291 Da
  • ChemSpider ID212674

More details:






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

226-029-0 [EINECS]
2-Cyano-3,3-diphenyl-2-propenoic acid ethyl ester
2-Cyano-3,3-diphénylacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3,3-diphenyl-, ethyl ester [ACD/Index Name]
5232-99-5 [RN]
Acrylic acid, 2-cyano-3,3-diphenyl-, ethyl ester (8CI)
AT6200000
Ethyl 2-cyano-3,3-diphenylacrylate [ACD/IUPAC Name]
ethyl 2-cyano-3,3-diphenylprop-2-enoate
Ethyl α-cyano-β,β-diphenylacrylate
More...

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

415812_ALDRICH [DBID]
974109G71I [DBID]
BRN 1885803 [DBID]
HSDB 7218 [DBID]
LS-14760 [DBID]
NSC 52678 [DBID]
NSC52678 [DBID]
UNII:974109G71I [DBID]
UNII-974109G71I [DBID]
USAF A-15972 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 407.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 199.4±12.1 °C
Index of Refraction: 1.578
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1088.43
ACD/KOC (pH 5.5): 5192.09
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1088.43
ACD/KOC (pH 7.4): 5192.09
Polar Surface Area: 50 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 243.0±3.0 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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-007  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  3.403
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.031 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.817E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -7.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3529
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4345
   Biowin6 (MITI Non-Linear Model):   0.2405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4364
 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):  0.000624 Pa (4.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00481 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4880 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.173 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.136E+004
      Log Koc:  4.055 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.386 (BCF = 243.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+006  hours   (7.4E+004 days)
    Half-Life from Model Lake : 1.937E+007  hours   (8.073E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00469         11           1000       
   Water     11              900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.66            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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