ChemSpider 2D Image | octocrylene | C24H27NO2

octocrylene

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID21165

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228-250-8 [EINECS]
2-Cyano-3,3-diphénylacrylate de 2-éthylhexyle [French] [ACD/IUPAC Name]
2-Cyano-3,3-diphenylacrylic acid 2-ethylhexyl ester
2-Ethylhexyl 2-cyano-3,3-diphenyl-2-propenoate
2-Ethylhexyl 2-cyano-3,3-diphenylacrylate [ACD/IUPAC Name]
2-Ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate [ACD/IUPAC Name]
2-Ethylhexyl-2-cyan-3,3-diphenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester [ACD/Index Name]
4Y2&1OVYCN&UYR&R [WLN]
6197-30-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

415820_ALDRICH [DBID]
CCRIS 4693 [DBID]
CCRIS 4814 [DBID]
LS-1477 [DBID]
NCGC00091585-01 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 239.5±12.1 °C
Index of Refraction: 1.546
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38995.49
ACD/KOC (pH 5.5): 67271.52
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38995.49
ACD/KOC (pH 7.4): 67271.52
Polar Surface Area: 50 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 342.5±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  0.003808
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055056 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 :   3.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -6.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4212
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.1254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7328 E-12 cm3/molecule-sec
      Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.191 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): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.113E+005
      Log Koc:  5.614 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.065E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.615  years  
  Kb Half-Life at pH 7:     206.154  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.599 (BCF = 3.97e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.711E+005  hours   (1.546E+004 days)
    Half-Life from Model Lake : 4.048E+006  hours   (1.687E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.112           7.9          1000       
   Water     3.89            360          1000       
   Soil      36.9            720          1000       
   Sediment  59.1            3.24e+003    0          
     Persistence Time: 1.4e+003 hr




                    

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