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Search term: MF = 'C_{25}H_{19}Cl_{2}N_{3}O'
ChemSpider 2D Image | 3-{3,5-Dichloro-4-[(4-methylbenzyl)oxy]phenyl}-2-(6-methyl-1H-benzimidazol-2-yl)acrylonitrile | C25H19Cl2N3O

3-{3,5-Dichloro-4-[(4-methylbenzyl)oxy]phenyl}-2-(6-methyl-1H-benzimidazol-2-yl)acrylonitrile

  • Molecular FormulaC25H19Cl2N3O
  • Average mass448.344 Da
  • Monoisotopic mass447.090515 Da
  • ChemSpider ID3421413

More details:

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

1H-Benzimidazole-2-acetonitrile, α-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylene]-6-methyl- [ACD/Index Name]
3-{3,5-Dichlor-4-[(4-methylbenzyl)oxy]phenyl}-2-(6-methyl-1H-benzimidazol-2-yl)acrylonitril [German] [ACD/IUPAC Name]
3-{3,5-Dichloro-4-[(4-methylbenzyl)oxy]phenyl}-2-(6-methyl-1H-benzimidazol-2-yl)acrylonitrile [ACD/IUPAC Name]
3-{3,5-Dichloro-4-[(4-méthylbenzyl)oxy]phényl}-2-(6-méthyl-1H-benzimidazol-2-yl)acrylonitrile [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 669.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.5±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 127.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 161817.81
ACD/KOC (pH 5.5): 185395.14
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 164348.94
ACD/KOC (pH 7.4): 188295.06
Polar Surface Area: 62 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 332.7±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  0.0008447
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.219E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -11.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7175
   Biowin2 (Non-Linear Model)     :   0.6587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5050  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7450  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2351
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4737
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  1.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4066 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.69E+006
      Log Koc:  6.228 

 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 = 4.788 (BCF = 6.133e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+010  hours   (8.624E+008 days)
    Half-Life from Model Lake : 2.258E+011  hours   (9.408E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00901         2.59         1000       
   Water     0.804           4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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