ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-2-methylbenzamide | C16H16ClNO3

N-(4-Chloro-2,5-dimethoxyphenyl)-2-methylbenzamide

  • Molecular FormulaC16H16ClNO3
  • Average mass305.756 Da
  • Monoisotopic mass305.081879 Da
  • ChemSpider ID587690

More details:

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

Benzamide, N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-2-methylbenzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-2-methylbenzamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-2-méthylbenzamide [French] [ACD/IUPAC Name]
303990-36-5 [RN]
MFCD00760189
N-(4-chloro-2,5-dimethoxyphenyl)(2-methylphenyl)carboxamide
N-(4-Chloro-2,5-dimethoxy-phenyl)-2-methyl-benzamide

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

BAS 00579648 [DBID]
EU-0002156 [DBID]
ZINC00037528 [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: 377.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.0±27.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 716.51
    ACD/KOC (pH 5.5): 3849.17
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 716.46
    ACD/KOC (pH 7.4): 3848.92
    Polar Surface Area: 48 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 244.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-009  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  11.88
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.073E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -9.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4173
   Biowin6 (MITI Non-Linear Model):   0.1276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8815
 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):  4.63E-005 Pa (3.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0648 
       Octanol/air (Koa) model:  5.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0198 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513.3
      Log Koc:  2.710 

 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 = 1.987 (BCF = 97.14)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.925E+008  hours   (1.219E+007 days)
    Half-Life from Model Lake : 3.191E+009  hours   (1.33E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       7.21e-005       6.26         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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