ChemSpider 2D Image | 2-[(Benzylsulfanyl)acetyl]-N-(2-phenylethyl)hydrazinecarbothioamide | C18H21N3OS2

2-[(Benzylsulfanyl)acetyl]-N-(2-phenylethyl)hydrazinecarbothioamide

  • Molecular FormulaC18H21N3OS2
  • Average mass359.509 Da
  • Monoisotopic mass359.112610 Da
  • ChemSpider ID3666208

More details:

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

2-[(Benzylsulfanyl)acetyl]-N-(2-phenylethyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-[(Benzylsulfanyl)acetyl]-N-(2-phenylethyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-[2-(Benzylsulfanyl)acétyl]-N-(2-phényléthyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(phenylmethyl)thio]-, 2-[[(2-phenylethyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
1-[(2-benzylsulfanylacetyl)amino]-3-(2-phenylethyl)thiourea
2-(BENZYLSULFANYL)-N-{[(2-PHENYLETHYL)CARBAMOTHIOYL]AMINO}ACETAMIDE
2-[(benzylthio)acetyl]-N-(2-phenylethyl)hydrazinecarbothioamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD03946192
N-({[(2-phenylethyl)amino]thioxomethyl}amino)-2-(phenylmethylthio)acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 206.34
    ACD/KOC (pH 5.5): 1578.77
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.23
    ACD/KOC (pH 7.4): 1516.73
    Polar Surface Area: 111 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 291.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  7.072
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.334E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -13.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0974
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5341
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3269
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 17.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  3.33E+004 
   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 = 167.4721 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.74E+004
      Log Koc:  4.829 

 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 = 1.901 (BCF = 79.66)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+012  hours   (1.068E+011 days)
    Half-Life from Model Lake : 2.797E+013  hours   (1.165E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       3.59e-006       1.53         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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