ChemSpider 2D Image | 3,4-Dichloro-N-[3-(1-pyrrolidinyl)phenyl]benzamide | C17H16Cl2N2O

3,4-Dichloro-N-[3-(1-pyrrolidinyl)phenyl]benzamide

  • Molecular FormulaC17H16Cl2N2O
  • Average mass335.228 Da
  • Monoisotopic mass334.063965 Da
  • ChemSpider ID740797

More details:

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

3,4-Dichlor-N-[3-(1-pyrrolidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-[3-(1-pyrrolidinyl)phenyl]benzamide [ACD/IUPAC Name]
3,4-Dichloro-N-[3-(1-pyrrolidinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dichloro-N-[3-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
(3,4-dichlorophenyl)-N-(3-pyrrolidinylphenyl)carboxamide
3,4-dichloro-N-(3-pyrrolidin-1-ylphenyl)benzamide
3,4-Dichloro-N-(3-pyrrolidin-1-yl-phenyl)-benzamide
3,4-dichloro-N-[3-(pyrrolidin-1-yl)phenyl]benzamide
540515-42-2 [RN]
MFCD03197101

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

AO-080/42479328 [DBID]
ZINC00381883 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 436.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.6±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 692.96
    ACD/KOC (pH 5.5): 3164.74
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1255.49
    ACD/KOC (pH 7.4): 5733.76
    Polar Surface Area: 32 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 246.7±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-010  (Modified Grain method)
    Subcooled liquid VP: 7.23E-008 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):  0.38
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2280
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0946
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7593
 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):  9.64E-006 Pa (7.23E-008 mm Hg)
  Log Koa (Koawin est  ): 14.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  79.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4843 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+004
      Log Koc:  4.051 

 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 = 3.178 (BCF = 1506)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+008  hours   (5.388E+006 days)
    Half-Life from Model Lake : 1.411E+009  hours   (5.878E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000203        1.19         1000       
   Water     2.86            4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  15.2            3.89e+004    0          
     Persistence Time: 9.44e+003 hr

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