ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-3,4-dimethylbenzamide | C17H18ClNO3

N-(4-Chloro-2,5-dimethoxyphenyl)-3,4-dimethylbenzamide

  • Molecular FormulaC17H18ClNO3
  • Average mass319.783 Da
  • Monoisotopic mass319.097534 Da
  • ChemSpider ID689920

More details:

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

Benzamide, N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dimethyl- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-3,4-dimethylbenzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-3,4-dimethylbenzamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-3,4-diméthylbenzamide [French] [ACD/IUPAC Name]
(3,4-dimethylphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)carboxamide
333348-07-5 [RN]
MFCD01215930
N-(4-Chloro-2,5-dimethoxy-phenyl)-3,4-dimethyl-benzamide

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

BAS 00784266 [DBID]
ZINC00288367 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 407.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.3±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2175.56
    ACD/KOC (pH 5.5): 8523.73
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2175.51
    ACD/KOC (pH 7.4): 8523.55
    Polar Surface Area: 48 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 260.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-007 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):  3.349
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -9.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9962
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9657  (months      )
   Biowin4 (Primary Survey Model) :   3.4436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4089
   Biowin6 (MITI Non-Linear Model):   0.1052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1579
 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):  2.37E-005 Pa (1.78E-007 mm Hg)
  Log Koa (Koawin est  ): 13.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  17.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2038 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  831.4
      Log Koc:  2.920 

 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 = 2.409 (BCF = 256.3)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+008  hours   (1.13E+007 days)
    Half-Life from Model Lake : 2.959E+009  hours   (1.233E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.000135        6.08         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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