ChemSpider 2D Image | (3E)-3-(2,3-Dibromo-5-ethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)propanenitrile | C18H13Br2N3O2

(3E)-3-(2,3-Dibromo-5-ethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)propanenitrile

  • Molecular FormulaC18H13Br2N3O2
  • Average mass463.123 Da
  • Monoisotopic mass460.937439 Da
  • ChemSpider ID4814753
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-(2,3-Dibrom-5-ethoxy-4-oxo-2,5-cyclohexadien-1-yliden)-2-(1,3-dihydro-2H-benzimidazol-2-yliden)propannitril [German] [ACD/IUPAC Name]
(3E)-3-(2,3-Dibromo-5-ethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)propanenitrile [ACD/IUPAC Name]
(3E)-3-(2,3-Dibromo-5-éthoxy-4-oxo-2,5-cyclohexadién-1-ylidène)-2-(1,3-dihydro-2H-benzimidazol-2-ylidène)propanenitrile [French] [ACD/IUPAC Name]
Propanenitrile, 3-(2,3-dibromo-5-ethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-, (3E)- [ACD/Index Name]

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

A4016/0171270 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 358.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.5±27.9 °C
Index of Refraction: 1.706
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.26
ACD/KOC (pH 5.5): 803.29
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.27
ACD/KOC (pH 7.4): 803.29
Polar Surface Area: 74 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 259.6±5.0 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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-012  (Modified Grain method)
    Subcooled liquid VP: 5.37E-010 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):  3.278
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.25 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.257E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0663
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8502  (months      )
   Biowin4 (Primary Survey Model) :   2.9364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5016
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2329
 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):  7.16E-008 Pa (5.37E-010 mm Hg)
  Log Koa (Koawin est  ): 14.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.9 
       Octanol/air (Koa) model:  175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.3098 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.062180 E-17 cm3/molecule-sec
      Half-Life =     0.282 Days (at 7E11 mol/cm3)
      Half-Life =      6.771 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.3
      Log Koc:  2.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.382 (BCF = 24.12)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.325E+010  hours   (3.052E+009 days)
    Half-Life from Model Lake : 7.991E+011  hours   (3.33E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.00025         1.32         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.51e+003 hr




                    

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