ChemSpider 2D Image | MFCD01115500 | C16H16N2O5

MFCD01115500

  • Molecular FormulaC16H16N2O5
  • Average mass316.309 Da
  • Monoisotopic mass316.105927 Da
  • ChemSpider ID676349

More details:

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

314023-22-8 [RN]
Benzamide, N-(2,5-dimethoxyphenyl)-2-methyl-3-nitro- [ACD/Index Name]
MFCD01115500
N-(2,5-Dimethoxyphenyl)-2-methyl-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2-methyl-3-nitrobenzamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2-méthyl-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-(2,5-dimethoxyphenyl)(2-methyl-3-nitrophenyl)carboxamide
N-(2,5-Dimethoxy-phenyl)-2-methyl-3-nitro-benzamide

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

ZINC00259033 [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: 416.6±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: 205.8±28.7 °C
Index of Refraction: 1.617
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: 3.10
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.91
ACD/KOC (pH 5.5): 1954.15
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.89
ACD/KOC (pH 7.4): 1953.98
Polar Surface Area: 93 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 244.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  21.32
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.863E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8206
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0853  (months      )
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1922
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6933
 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):  5.48E-006 Pa (4.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8265 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.5
      Log Koc:  2.563 

 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 = 1.351 (BCF = 22.43)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.598E+010  hours   (2.333E+009 days)
    Half-Life from Model Lake : 6.107E+011  hours   (2.545E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       3.14e-006       2.12         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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