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Search term: IXJMGVJLUBBAQW (Found by InChIKey (skeleton match))

ChemSpider 2D Image | allyl propyl trisulfide | C6H12S3

allyl propyl trisulfide

  • Molecular FormulaC6H12S3
  • Average mass180.355 Da
  • Monoisotopic mass180.010117 Da
  • ChemSpider ID457992

More details:






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

1-(prop-2-en-1-yl)-3-propyltrisulfane
1-Allyl-3-propyltrisulfan [German] [ACD/IUPAC Name]
1-Allyl-3-propyltrisulfane [ACD/IUPAC Name]
1-Allyl-3-propyltrisulfane [French] [ACD/IUPAC Name]
allyl propyl trisulfide
Propyl 2-propenyl trisulfide
Trisulfane, 1-(2-propen-1-yl)-3-propyl- [ACD/Index Name]
2-propenyl propyl trisulfide
2-PROPENYLPROPYLTRISULFIDE
33922-73-5 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 243.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 97.1±22.4 °C
Index of Refraction: 1.564
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 507.76
ACD/KOC (pH 5.5): 3008.22
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 507.76
ACD/KOC (pH 7.4): 3008.22
Polar Surface Area: 76 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 164.6±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0239  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.87
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -0.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3428
   Biowin6 (MITI Non-Linear Model):   0.2163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6139
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7714
     BioHC Half-Life (days)     :   5.9070

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.13 Pa (0.0235 mm Hg)
  Log Koa (Koawin est  ): 4.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-007 
       Octanol/air (Koa) model:  6.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-005 
       Mackay model           :  7.66E-005 
       Octanol/air (Koa) model:  5.56E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 493.8621 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.594 Min
   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): 5.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.150 (BCF = 141.3)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00433 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.552  hours
    Half-Life from Model Lake :      129.5  hours   (5.397 days)

 Removal In Wastewater Treatment:
    Total removal:              67.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    13.30  percent
    Total to Air:               54.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            0.508        1000       
   Water     19.8            360          1000       
   Soil      78.8            720          1000       
   Sediment  1.33            3.24e+003    0          
     Persistence Time: 320 hr




                    

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