ChemSpider 2D Image | MFCD00680380 | C15H13ClN2O5

MFCD00680380

  • Molecular FormulaC15H13ClN2O5
  • Average mass336.727 Da
  • Monoisotopic mass336.051300 Da
  • ChemSpider ID2066714

More details:

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

Benzamide, N-(4-chloro-2-nitrophenyl)-3,4-dimethoxy- [ACD/Index Name]
MFCD00680380
N-(4-Chlor-2-nitrophenyl)-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-nitrophenyl)-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(4-CHLORO-2-NITRO-PHENYL)-3,4-DIMETHOXY-BENZAMIDE
N-(4-Chloro-2-nitrophényl)-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
(3,4-dimethoxyphenyl)-N-(4-chloro-2-nitrophenyl)carboxamide

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

ZINC03958598 [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: 417.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 206.0±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.71
ACD/KOC (pH 5.5): 1361.30
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.68
ACD/KOC (pH 7.4): 1360.98
Polar Surface Area: 93 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 240.1±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  8.964
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.7091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9084  (months      )
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0962
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7238
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 13.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0689 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358.1
      Log Koc:  2.554 

 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 = 1.581 (BCF = 38.07)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.935E+009  hours   (1.64E+008 days)
    Half-Life from Model Lake : 4.293E+010  hours   (1.789E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       6.54e-005       13.5         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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