ChemSpider 2D Image | N,N-Dimethyl-5-hexenethioamide | C8H15NS

N,N-Dimethyl-5-hexenethioamide

  • Molecular FormulaC8H15NS
  • Average mass157.276 Da
  • Monoisotopic mass157.092514 Da
  • ChemSpider ID9979694

More details:






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

5-Hexenethioamide, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-5-hexenethioamide [ACD/IUPAC Name]
N,N-Diméthyl-5-hexènethioamide [French] [ACD/IUPAC Name]
N,N-Dimethyl-5-hexenthioamid [German] [ACD/IUPAC Name]
159214-87-6 [RN]
5-Hexenethioamide, N,N-dimethyl-
5-Hexenethioamide,N,N-dimethyl-
MFCD18821619
N,N-DIMETHYLHEX-5-ENETHIOAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 197.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 73.2±25.4 °C
Index of Refraction: 1.505
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.52
ACD/KOC (pH 5.5): 291.96
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.52
ACD/KOC (pH 7.4): 292.01
Polar Surface Area: 35 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 167.9±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.205  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2605
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  565.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -2.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8828
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5385
   Biowin6 (MITI Non-Linear Model):   0.5705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0335
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.2 Pa (0.189 mm Hg)
  Log Koa (Koawin est  ): 4.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-007 
       Octanol/air (Koa) model:  4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-006 
       Mackay model           :  9.52E-006 
       Octanol/air (Koa) model:  3.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8045 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.04
      Log Koc:  1.764 

 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 = 0.591 (BCF = 3.899)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.49  hours
    Half-Life from Model Lake :      230.5  hours   (9.605 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                3.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.511           2.33         1000       
   Water     36.8            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0977          3.24e+003    0          
     Persistence Time: 308 hr




                    

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