ChemSpider 2D Image | N-(Diethylcarbamothioyl)-3,5-dinitrobenzamide | C12H14N4O5S

N-(Diethylcarbamothioyl)-3,5-dinitrobenzamide

  • Molecular FormulaC12H14N4O5S
  • Average mass326.328 Da
  • Monoisotopic mass326.068481 Da
  • ChemSpider ID3820606

More details:

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

Benzamide, N-[(diethylamino)thioxomethyl]-3,5-dinitro- [ACD/Index Name]
N-(Diethylcarbamothioyl)-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
N-(Diethylcarbamothioyl)-3,5-dinitrobenzamide [ACD/IUPAC Name]
N-(Diéthylcarbamothioyl)-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
642954-57-2 [RN]
N-[(diethylamino)carbonothioyl]-3,5-dinitrobenzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.73
ACD/KOC (pH 5.5): 150.09
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 4.62
ACD/KOC (pH 7.4): 89.63
Polar Surface Area: 156 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 231.7±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  25.54
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2671 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -12.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.2210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0304  (months      )
   Biowin4 (Primary Survey Model) :   3.5710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2563
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1213
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 14.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2132 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.7
      Log Koc:  2.285 

 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 = 1.227 (BCF = 16.85)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.893E+010  hours   (3.289E+009 days)
    Half-Life from Model Lake :  8.61E+011  hours   (3.588E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       8.32e-006       2.88         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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