ChemSpider 2D Image | 1-Methyl-3-[(1E)-1-propen-1-yl]trisulfane | C4H8S3

1-Methyl-3-[(1E)-1-propen-1-yl]trisulfane

  • Molecular FormulaC4H8S3
  • Average mass152.301 Da
  • Monoisotopic mass151.978806 Da
  • ChemSpider ID4509547
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Methyl-3-[(1E)-1-propen-1-yl]trisulfan [German] [ACD/IUPAC Name]
1-Methyl-3-[(1E)-1-propen-1-yl]trisulfane [ACD/IUPAC Name]
1-Méthyl-3-[(1E)-1-propén-1-yl]trisulfane [French] [ACD/IUPAC Name]
Trisulfane, 1-methyl-3-[(1E)-1-propen-1-yl]- [ACD/Index Name]
1-methyl-3-[(1E)-prop-1-en-1-yl]trisulfane
23838-25-7 [RN]
33368-80-8 [RN]
methyl 1-propenyl trisulfide
Methyl 1-propenyl trisulfide, (E)-
methyl trans-1-propenyl trisulfide
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 222.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 90.1±19.7 °C
Index of Refraction: 1.602
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.98
ACD/KOC (pH 5.5): 1146.77
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.98
ACD/KOC (pH 7.4): 1146.77
Polar Surface Area: 76 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 130.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  412.1
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  688.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.397E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -0.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.6998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4819
     BioHC Half-Life (days)     :   3.0334

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 3.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  3.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  2.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 507.5968 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 515.1968 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.172 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.948 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.333 (BCF = 21.54)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00823 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.347  hours
    Half-Life from Model Lake :      118.2  hours   (4.924 days)

 Removal In Wastewater Treatment:
    Total removal:              76.65  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:               74.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.534           0.5          1000       
   Water     60.1            360          1000       
   Soil      38.9            720          1000       
   Sediment  0.527           3.24e+003    0          
     Persistence Time: 104 hr




                    

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