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

ChemSpider 2D Image | Allyl pentasulfide | C6H10S5

Allyl pentasulfide

  • Molecular FormulaC6H10S5
  • Average mass242.469 Da
  • Monoisotopic mass241.938599 Da
  • ChemSpider ID8306540

More details:






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

118686-45-6 [RN]
1U2SSSSS2U1 [WLN]
218-548-6 [EINECS]
Allyl pentasulfide
Diallyl pentasulfide
Diallylpentasulfan [German] [ACD/IUPAC Name]
Diallylpentasulfane [ACD/IUPAC Name]
Diallylpentasulfane [French] [ACD/IUPAC Name]
Pentasulfane, 1,5-di-2-propen-1-yl- [ACD/Index Name]
More...

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

9N6573031L [DBID]
317691_ALDRICH [DBID]
32621_FLUKA [DBID]
AI3-35128 [DBID]
AIDS005092 [DBID]
AIDS-005092 [DBID]
BRN 1699241 [DBID]
C08369 [DBID]
CCRIS 6290 [DBID]
CHEBI:4488 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 326.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 152.0±25.8 °C
Index of Refraction: 1.660
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6719.77
ACD/KOC (pH 5.5): 19107.83
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6719.77
ACD/KOC (pH 7.4): 19107.83
Polar Surface Area: 127 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 187.6±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000111  (Modified Grain method)
    Subcooled liquid VP: 0.000279 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):  23.51
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -0.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.3932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1268
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4469
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9147
     BioHC Half-Life (days)     :   8.2174

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0372 Pa (0.000279 mm Hg)
  Log Koa (Koawin est  ): 4.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  2.83E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  2.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 742.1704 E-12 cm3/molecule-sec
      Half-Life =     0.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.376 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 2.045 (BCF = 110.9)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.0077 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.707  hours
    Half-Life from Model Lake :      149.2  hours   (6.216 days)

 Removal In Wastewater Treatment:
    Total removal:              77.07  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     9.47  percent
    Total to Air:               67.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           0.336        1000       
   Water     22.8            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  1.9             8.1e+003     0          
     Persistence Time: 351 hr




                    

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