ChemSpider 2D Image | N-(2-Biphenylyl)-3,5-dichloro-4-ethoxybenzamide | C21H17Cl2NO2

N-(2-Biphenylyl)-3,5-dichloro-4-ethoxybenzamide

  • Molecular FormulaC21H17Cl2NO2
  • Average mass386.271 Da
  • Monoisotopic mass385.063629 Da
  • ChemSpider ID1411351

More details:

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

Benzamide, N-[1,1'-biphenyl]-2-yl-3,5-dichloro-4-ethoxy- [ACD/Index Name]
N-(2-Biphenylyl)-3,5-dichlor-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N-(2-Biphenylyl)-3,5-dichloro-4-ethoxybenzamide [ACD/IUPAC Name]
N-(2-Biphénylyl)-3,5-dichloro-4-éthoxybenzamide [French] [ACD/IUPAC Name]
3,5-dichloro-4-ethoxy-N-(2-phenylphenyl)benzamide
665026-13-1 [RN]
AC1LXNW6
AGN-PC-0K995D
CHEMBL1536139
HMS2189A11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/41714057 [DBID]
MLS000537071 [DBID]
SMR000161078 [DBID]
ZINC02154361 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.3±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.12
    ACD/LogD (pH 5.5): 6.18
    ACD/BCF (pH 5.5): 29304.53
    ACD/KOC (pH 5.5): 54829.79
    ACD/LogD (pH 7.4): 6.18
    ACD/BCF (pH 7.4): 29304.17
    ACD/KOC (pH 7.4): 54829.12
    Polar Surface Area: 38 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 298.0±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 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):  0.04472
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.183E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -9.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6690
   Biowin2 (Non-Linear Model)     :   0.5575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8420  (months      )
   Biowin4 (Primary Survey Model) :   3.2472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0374
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2435
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 15.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7829 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.024E+004
      Log Koc:  4.701 

 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 = 3.736 (BCF = 5449)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.848E+008  hours   (1.187E+007 days)
    Half-Life from Model Lake : 3.107E+009  hours   (1.295E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00952         13.7         1000       
   Water     3.13            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  42.8            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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