ChemSpider 2D Image | N-Phenyl-1-azepanecarbothioamide | C13H18N2S

N-Phenyl-1-azepanecarbothioamide

  • Molecular FormulaC13H18N2S
  • Average mass234.360 Da
  • Monoisotopic mass234.119064 Da
  • ChemSpider ID673415

More details:

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

1H-Azepine-1-carbothioamide, hexahydro-N-phenyl- [ACD/Index Name]
N-Phenyl-1-azepancarbothioamid [German] [ACD/IUPAC Name]
N-Phenyl-1-azepanecarbothioamide [ACD/IUPAC Name]
N-Phényl-1-azépanecarbothioamide [French] [ACD/IUPAC Name]
64919-31-9 [RN]
azaperhydroepinyl(phenylamino)methane-1-thione
Azepane-1-carbothioic acid phenylamide
MFCD00458615
N-phenylazepane-1-carbothioamide

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

BAS 00843735 [DBID]
MLS000553258 [DBID]
SMR000176151 [DBID]
ZINC00251337 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 343.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.5±23.2 °C
    Index of Refraction: 1.635
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.91
    ACD/KOC (pH 5.5): 442.65
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.91
    ACD/KOC (pH 7.4): 442.66
    Polar Surface Area: 47 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 201.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  312.7
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -4.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9742
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3010
   Biowin6 (MITI Non-Linear Model):   0.2084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7108
 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):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 8.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  3.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.00252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6782 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475.6
      Log Koc:  2.677 

 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 = 1.980 (BCF = 95.55)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1560  hours   (65.01 days)
    Half-Life from Model Lake : 1.715E+004  hours   (714.6 days)

 Removal In Wastewater Treatment:
    Total removal:              12.61  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0831          1.89         1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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