ChemSpider 2D Image | N-[3-({[(2E)-3-(3-Nitrophenyl)-2-propenoyl]carbamothioyl}amino)phenyl]benzamide | C23H18N4O4S

N-[3-({[(2E)-3-(3-Nitrophenyl)-2-propenoyl]carbamothioyl}amino)phenyl]benzamide

  • Molecular FormulaC23H18N4O4S
  • Average mass446.478 Da
  • Monoisotopic mass446.104889 Da
  • ChemSpider ID1128364

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[3-[[[[(2E)-3-(3-nitrophenyl)-1-oxo-2-propen-1-yl]amino]thioxomethyl]amino]phenyl]- [ACD/Index Name]
N-[3-({[(2E)-3-(3-Nitrophenyl)-2-propenoyl]carbamothioyl}amino)phenyl]benzamid [German] [ACD/IUPAC Name]
N-[3-({[(2E)-3-(3-Nitrophenyl)-2-propenoyl]carbamothioyl}amino)phenyl]benzamide [ACD/IUPAC Name]
N-[3-({[(2E)-3-(3-Nitrophényl)-2-propenoyl]carbamothioyl}amino)phényl]benzamide [French] [ACD/IUPAC Name]
1164522-25-1 [RN]
benzamide, N-[3-[[[[3-(3-nitrophenyl)-1-oxo-2-propenyl]amino]thioxomethyl]amino]phenyl]-
N-(3-{3-[3-(3-Nitro-phenyl)-acryloyl]-thioureido}-phenyl)-benzamide
N-[3-({[(2E)-3-(3-NITROPHENYL)PROP-2-ENAMIDO]METHANETHIOYL}AMINO)PHENYL]BENZAMIDE
N-[3-({[(2E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl}amino)phenyl]benzamide
N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000574095 [DBID]
SMR000195680 [DBID]
ZINC01183189 [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: 1.756
    Molar Refractivity: 128.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 276.00
    ACD/KOC (pH 5.5): 1938.32
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 147.88
    ACD/KOC (pH 7.4): 1038.56
    Polar Surface Area: 148 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 74.9±3.0 dyne/cm
    Molar Volume: 312.4±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-017  (Modified Grain method)
    Subcooled liquid VP: 3.44E-014 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):  0.2105
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.828E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -15.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9885
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9023  (months      )
   Biowin4 (Primary Survey Model) :   3.7164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3046
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2511
 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):  4.59E-012 Pa (3.44E-014 mm Hg)
  Log Koa (Koawin est  ): 19.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+005 
       Octanol/air (Koa) model:  7.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2400 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 227.9000 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.962E+004
      Log Koc:  4.293 

 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 = 2.440 (BCF = 275.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+014  hours   (5.449E+012 days)
    Half-Life from Model Lake : 1.427E+015  hours   (5.944E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00262         1.09         1000       
   Water     8.8             1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.21            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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