ChemSpider 2D Image | S-Propyl 1-azepanecarbothioate | C10H19NOS

S-Propyl 1-azepanecarbothioate

  • Molecular FormulaC10H19NOS
  • Average mass201.329 Da
  • Monoisotopic mass201.118729 Da
  • ChemSpider ID69049

More details:

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

1-Azépanecarbothioate de S-propyle [French] [ACD/IUPAC Name]
1H-Azepine-1-carbothioic acid, hexahydro-, S-propyl ester [ACD/Index Name]
221-530-0 [EINECS]
3134-66-5 [RN]
S-Propyl 1-azepanecarbothioate [ACD/IUPAC Name]
S-propyl hexahydro-1H-azepine-1-carbothioate
S-Propyl-1-azepancarbothioat [German] [ACD/IUPAC Name]
AZEPAN-1-YL(PROPYLSULFANYL)METHANONE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.7±22.6 °C
Index of Refraction: 1.508
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.42
ACD/KOC (pH 5.5): 1015.85
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.42
ACD/KOC (pH 7.4): 1015.85
Polar Surface Area: 46 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 193.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000296  (Modified Grain method)
    Subcooled liquid VP: 0.000976 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):  54.12
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  668.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -3.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7312
   Biowin2 (Non-Linear Model)     :   0.7612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2873
   Biowin6 (MITI Non-Linear Model):   0.3612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0884
 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):  0.13 Pa (0.000976 mm Hg)
  Log Koa (Koawin est  ): 6.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  1.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000832 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.000134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9988 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528
      Log Koc:  2.723 

 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 = 1.916 (BCF = 82.33)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      93.65  hours   (3.902 days)
    Half-Life from Model Lake :       1141  hours   (47.53 days)

 Removal In Wastewater Treatment:
    Total removal:              11.38  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.76  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.34            7.78         1000       
   Water     17.8            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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