Found 920 results

Search term: MF = 'C_{25}H_{21}Cl_{2}N_{3}O_{2}'
ChemSpider 2D Image | N-{5-Chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-4-(propionylamino)benzamide | C25H21Cl2N3O2

N-{5-Chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-4-(propionylamino)benzamide

  • Molecular FormulaC25H21Cl2N3O2
  • Average mass466.359 Da
  • Monoisotopic mass465.101074 Da
  • ChemSpider ID17535520

More details:

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

Benzamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-4-[(1-oxopropyl)amino]- [ACD/Index Name]
N-{5-Chlor-4-[(4-chlorphenyl)(cyan)methyl]-2-methylphenyl}-4-(propionylamino)benzamid [German] [ACD/IUPAC Name]
N-{5-Chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-4-(propionylamino)benzamide [ACD/IUPAC Name]
N-{5-Chloro-4-[(4-chlorophényl)(cyano)méthyl]-2-méthylphényl}-4-(propionylamino)benzamide [French] [ACD/IUPAC Name]
MFCD07067674
N-[4-(N-{5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl}carbamoyl)phenyl]propanamide
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4-(propanoylamino)benzamide
N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-4-(propanoylamino)benzamide
N-{5-CHLORO-4-[(4-CHLOROPHENYL)(CYANO)METHYL]-2-METHYLPHENYL}-4-PROPANAMIDOBENZAMIDE
N-{5-Chloro-4-[(4-chloro-phenyl)-cyano-methyl]-2-methyl-phenyl}-4-propionylamino-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 317.9±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6657.60
ACD/KOC (pH 5.5): 18981.14
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6657.55
ACD/KOC (pH 7.4): 18980.99
Polar Surface Area: 82 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 348.1±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-017  (Modified Grain method)
    Subcooled liquid VP: 1.19E-013 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):  0.05338
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.105E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -14.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9426
   Biowin2 (Non-Linear Model)     :   0.9507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4897  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1743
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4508
 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-011 Pa (1.19E-013 mm Hg)
  Log Koa (Koawin est  ): 19.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+005 
       Octanol/air (Koa) model:  5.37E+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 =  27.5898 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.806E+005
      Log Koc:  5.257 

 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 = 2.976 (BCF = 946.5)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.919E+013  hours   (7.994E+011 days)
    Half-Life from Model Lake : 2.093E+014  hours   (8.721E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00172         9.3          1000       
   Water     3.3             4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.5             3.89e+004    0          
     Persistence Time: 8.83e+003 hr

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