ChemSpider 2D Image | 4-Chloro-N-methyl-3-nitrobenzamide | C8H7ClN2O3

4-Chloro-N-methyl-3-nitrobenzamide

  • Molecular FormulaC8H7ClN2O3
  • Average mass214.606 Da
  • Monoisotopic mass214.014526 Da
  • ChemSpider ID699136

More details:

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

4-Chlor-N-methyl-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-methyl-3-nitrobenzamide [ACD/IUPAC Name]
4-Chloro-N-méthyl-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-methyl-3-nitro- [ACD/Index Name]
[262357-37-9] [RN]
262357-37-9 [RN]
4-chloro-3-nitro-N-methylbenzamide
4-Chloro-N-methyl-3-nitro-benzamide
MFCD01182365 [MDL number]

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

AG-690/11632130 [DBID]
BAS 00622963 [DBID]
ZINC00305102 [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: 358.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.5±25.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 51.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.34
    ACD/KOC (pH 5.5): 158.89
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.34
    ACD/KOC (pH 7.4): 158.89
    Polar Surface Area: 75 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 153.6±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-005 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):  565.4
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1967.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.694E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3681
   Biowin2 (Non-Linear Model)     :   0.1334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0440
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7140
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2139 E-12 cm3/molecule-sec
      Half-Life =     1.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.7
      Log Koc:  2.154 

 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 = 0.583 (BCF = 3.828)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.04E+007  hours   (2.517E+006 days)
    Half-Life from Model Lake : 6.589E+008  hours   (2.746E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00016         41.3         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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