ChemSpider 2D Image | N-(4-{[2-(Phenylcarbamothioyl)hydrazino]carbonyl}phenyl)pentanamide | C19H22N4O2S

N-(4-{[2-(Phenylcarbamothioyl)hydrazino]carbonyl}phenyl)pentanamide

  • Molecular FormulaC19H22N4O2S
  • Average mass370.469 Da
  • Monoisotopic mass370.146332 Da
  • ChemSpider ID1671512

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

Benzoic acid, 4-[(1-oxopentyl)amino]-, 2-[(phenylamino)thioxomethyl]hydrazide [ACD/Index Name]
N-(4-{[2-(Phenylcarbamothioyl)hydrazino]carbonyl}phenyl)pentanamid [German] [ACD/IUPAC Name]
N-(4-{[2-(Phenylcarbamothioyl)hydrazino]carbonyl}phenyl)pentanamide [ACD/IUPAC Name]
N-(4-{[2-(Phénylcarbamothioyl)hydrazino]carbonyl}phényl)pentanamide [French] [ACD/IUPAC Name]
4-PENTANAMIDO-N-[(PHENYLCARBAMOTHIOYL)AMINO]BENZAMIDE
MFCD05054981
N-(4-{[2-(anilinocarbonothioyl)hydrazino]carbonyl}phenyl)pentanamide
N-(4-{[2-(anilinocarbothioyl)hydrazino]carbonyl}phenyl)pentanamide
N-(4-{[2-(phenylcarbamothioyl)hydrazinyl]carbonyl}phenyl)pentanamide
N-[4-(N-{[(phenylamino)thioxomethyl]amino}carbamoyl)phenyl]pentanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02882066 [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: 1.668
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.29
    ACD/KOC (pH 5.5): 607.17
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.97
    ACD/KOC (pH 7.4): 592.32
    Polar Surface Area: 114 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 290.0±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1.45E-011 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):  12.48
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -13.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2280
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2871
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2597
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 16.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  6.19E+003 
   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 = 129.1349 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 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    :  2654
      Log Koc:  3.424 

 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 = 1.618 (BCF = 41.54)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+012  hours   (4.733E+010 days)
    Half-Life from Model Lake : 1.239E+013  hours   (5.164E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000882        1.99         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.3             8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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