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ChemSpider 2D Image | N-{[2-(3-phenylpropanoyl)hydrazino]carbothioyl}benzamide | C17H17N3O2S

N-{[2-(3-phenylpropanoyl)hydrazino]carbothioyl}benzamide

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID1404452

More details:

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

Benzenepropanoic acid, 2-[(benzoylamino)thioxomethyl]hydrazide [ACD/Index Name]
N-{[2-(3-Phenylpropanoyl)hydrazino]carbonothioyl}benzamid [German] [ACD/IUPAC Name]
N-{[2-(3-Phenylpropanoyl)hydrazino]carbonothioyl}benzamide [ACD/IUPAC Name]
N-{[2-(3-Phénylpropanoyl)hydrazino]carbonothioyl}benzamide [French] [ACD/IUPAC Name]
N-{[2-(3-phenylpropanoyl)hydrazino]carbothioyl}benzamide
3-phenyl-N-{[(phenylcarbonylamino)thioxomethyl]amino}propanamide
3-phenyl-N-{[(phenylformamido)methanethioyl]amino}propanamide
501105-13-1 [RN]
AC1LX10D
AGN-PC-0K95QH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41562985 [DBID]
MLS000324700 [DBID]
SMR000160629 [DBID]
ZINC02135480 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.58
    ACD/KOC (pH 5.5): 363.61
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 18.59
    ACD/KOC (pH 7.4): 254.38
    Polar Surface Area: 102 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 259.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-010 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):  23.88
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -11.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1127
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4323
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3455
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 14.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  25.2 
   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 =  85.1267 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2751
      Log Koc:  3.440 

 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 = 1.599 (BCF = 39.7)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.547E+009  hours   (1.894E+008 days)
    Half-Life from Model Lake :  4.96E+010  hours   (2.067E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.0112          3.01         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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