ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-1-azepanecarbothioamide | C15H22N2O2S

N-(3,4-Dimethoxyphenyl)-1-azepanecarbothioamide

  • Molecular FormulaC15H22N2O2S
  • Average mass294.412 Da
  • Monoisotopic mass294.140198 Da
  • ChemSpider ID607297

More details:

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

1H-Azepine-1-carbothioamide, N-(3,4-dimethoxyphenyl)hexahydro- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-1-azepancarbothioamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-1-azepanecarbothioamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-1-azépanecarbothioamide [French] [ACD/IUPAC Name]
azaperhydroepinyl[(3,4-dimethoxyphenyl)amino]methane-1-thione
Azepane-1-carbothioic acid (3,4-dimethoxy-phenyl)-amide
MFCD01764322
N-(3,4-dimethoxyphenyl)azepane-1-carbothioamide

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

ZINC00072985 [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: 401.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.6±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.96
    ACD/KOC (pH 5.5): 572.15
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.96
    ACD/KOC (pH 7.4): 572.15
    Polar Surface Area: 66 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 249.7±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-007  (Modified Grain method)
    Subcooled liquid VP: 8.72E-006 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):  288.5
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.626E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0814
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7826  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4972
   Biowin6 (MITI Non-Linear Model):   0.3489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5413
 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):  0.00116 Pa (8.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.00403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0853 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.6794 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.134 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246
      Log Koc:  2.391 

 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 = 1.707 (BCF = 50.92)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.998E+005  hours   (2.082E+004 days)
    Half-Life from Model Lake : 5.452E+006  hours   (2.272E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0119          0.871        1000       
   Water     14.4            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.439           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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