ChemSpider 2D Image | 3-Nitro-N-[(2-oxo-2-phenylethyl)carbamothioyl]benzamide | C16H13N3O4S

3-Nitro-N-[(2-oxo-2-phenylethyl)carbamothioyl]benzamide

  • Molecular FormulaC16H13N3O4S
  • Average mass343.357 Da
  • Monoisotopic mass343.062683 Da
  • ChemSpider ID1284282

More details:

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

3-Nitro-N-[(2-oxo-2-phenylethyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
3-Nitro-N-[(2-oxo-2-phenylethyl)carbamothioyl]benzamide [ACD/IUPAC Name]
3-Nitro-N-[(2-oxo-2-phényléthyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-nitro-N-[[(2-oxo-2-phenylethyl)amino]thioxomethyl]- [ACD/Index Name]
(3-nitrophenyl)-N-{[(2-oxo-2-phenylethyl)amino]thioxomethyl}carboxamide
1-(3-NITROBENZOYL)-3-(2-OXO-2-PHENYLETHYL)THIOUREA
3-nitro-N-(phenacylcarbamothioyl)benzamide
3-nitro-N-{[(2-oxo-2-phenylethyl)amino]carbonothioyl}benzamide (non-preferred name)
446310-47-0 [RN]

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

MLS000677173 [DBID]
SMR000270988 [DBID]
ZINC01794635 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.65
ACD/KOC (pH 5.5): 312.85
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 9.17
ACD/KOC (pH 7.4): 132.49
Polar Surface Area: 136 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 247.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-009 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):  6.311
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.574E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -13.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8343
   Biowin2 (Non-Linear Model)     :   0.9132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1619  (months      )
   Biowin4 (Primary Survey Model) :   3.6375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0026
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5203
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  3.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0143 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.8
      Log Koc:  2.418 

 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 = 0.842 (BCF = 6.953)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.656E+011  hours   (1.94E+010 days)
    Half-Life from Model Lake :  5.08E+012  hours   (2.116E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.31e-005       3.33         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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