ChemSpider 2D Image | 3,3'-Disulfanediyldi(1-propanol) | C6H14O2S2

3,3'-Disulfanediyldi(1-propanol)

  • Molecular FormulaC6H14O2S2
  • Average mass182.304 Da
  • Monoisotopic mass182.043518 Da
  • ChemSpider ID9825998

More details:

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

1-Propanol, 3,3'-dithiobis- [ACD/Index Name]
3,3'-Disulfandiyldi(1-propanol) [German] [ACD/IUPAC Name]
3,3'-Disulfanediyldi(1-propanol) [ACD/IUPAC Name]
3,3'-Disulfanediyldi(1-propanol) [French] [ACD/IUPAC Name]
177854-95-4 [RN]
1-PROPANOL,2,2'-DITHIOBIS- (9CI)
1-Propanol,2,2'-dithiobis-(9ci)
3,3'-Disulfanediylbis(propan-1-ol)
3,3'-Disulfanediyldi(propan-1-ol)
3-[(3-HYDROXYPROPYL)DISULFANYL]PROPAN-1-OL
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 334.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 163.0±22.4 °C
Index of Refraction: 1.563
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 79.96
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 79.96
Polar Surface Area: 91 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 150.5±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-006  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  4046
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.911E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -6.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9782
   Biowin2 (Non-Linear Model)     :   0.9344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1163  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8436  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7886
   Biowin6 (MITI Non-Linear Model):   0.8639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2576
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 7.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.00194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.0694 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.312 (BCF = 2.052)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+005  hours   (6535 days)
    Half-Life from Model Lake : 1.711E+006  hours   (7.13E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0603          1.01         1000       
   Water     35.6            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 481 hr

Click to predict properties on the Chemicalize site


Advertisement