ChemSpider 2D Image | 2-Chloro-N-[3-({[(2E)-3-(3-nitrophenyl)-2-propenoyl]carbamothioyl}amino)phenyl]benzamide | C23H17ClN4O4S

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

  • Molecular FormulaC23H17ClN4O4S
  • Average mass480.923 Da
  • Monoisotopic mass480.065918 Da
  • ChemSpider ID1126119

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chlor-N-[3-({[(2E)-3-(3-nitrophenyl)-2-propenoyl]carbamothioyl}amino)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[3-({[(2E)-3-(3-nitrophenyl)-2-propenoyl]carbamothioyl}amino)phenyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[3-({[(2E)-3-(3-nitrophényl)-2-propenoyl]carbamothioyl}amino)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[3-[[[[(2E)-3-(3-nitrophenyl)-1-oxo-2-propen-1-yl]amino]thioxomethyl]amino]phenyl]- [ACD/Index Name]
1164475-22-2 [RN]
2-Chloro-N-(3-{3-[3-(3-nitro-phenyl)-acryloyl]-thioureido}-phenyl)-benzamide
2-CHLORO-N-[3-({[(2E)-3-(3-NITROPHENYL)PROP-2-ENAMIDO]METHANETHIOYL}AMINO)PHENYL]BENZAMIDE
2-chloro-N-[3-({[(2E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl}amino)phenyl]benzamide
2-chloro-N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
2-chloro-N-{3-[({[3-(3-nitrophenyl)acryloyl]amino}carbonothioyl)amino]phenyl}benzamide

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

MLS000573933 [DBID]
SMR000195520 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.756
    Molar Refractivity: 132.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 613.61
    ACD/KOC (pH 5.5): 3431.78
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 301.84
    ACD/KOC (pH 7.4): 1688.11
    Polar Surface Area: 148 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 75.1±3.0 dyne/cm
    Molar Volume: 324.4±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-018  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.03584
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3558e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.398E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -15.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6616
   Biowin2 (Non-Linear Model)     :   0.4327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4092
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7761
 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):  1.44E-012 Pa (1.08E-014 mm Hg)
  Log Koa (Koawin est  ): 20.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+006 
       Octanol/air (Koa) model:  4.5E+007 
   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    :  3.244E+004
      Log Koc:  4.511 

 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 = 2.936 (BCF = 862.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+014  hours   (7.632E+012 days)
    Half-Life from Model Lake : 1.998E+015  hours   (8.326E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.00191         1.09         1000       
   Water     3.68            4.32e+003    1000       
   Soil      86.9            8.64e+003    1000       
   Sediment  9.46            3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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