ChemSpider 2D Image | 3,3'-[Sulfonylbis(methylene)]di(3-pentanol) | C12H26O4S

3,3'-[Sulfonylbis(methylene)]di(3-pentanol)

  • Molecular FormulaC12H26O4S
  • Average mass266.397 Da
  • Monoisotopic mass266.155182 Da
  • ChemSpider ID249503

More details:

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

3,3'-(Sulfonyldimethylen)di(3-pentanol) [German] [ACD/IUPAC Name]
3,3'-(Sulfonyldiméthylène)di(3-pentanol) [French] [ACD/IUPAC Name]
3,3'-[Sulfonylbis(methylene)]di(3-pentanol) [ACD/IUPAC Name]
3-Pentanol, 3,3'-[sulfonylbis(methylene)]bis- [ACD/Index Name]
3,3'-(SULFONYLDIMETHANEDIYL)DIPENTAN-3-OL
3-PENTANOL,3,3'-[SULFONYLBIS(METHYLENE)]BIS- (9CI)
51384-40-8 [RN]
51726-43-3 [RN]

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

NSC137609 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 218.6±24.6 °C
Index of Refraction: 1.484
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.91
ACD/KOC (pH 5.5): 108.66
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.91
ACD/KOC (pH 7.4): 108.66
Polar Surface Area: 83 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 242.8±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-008  (Modified Grain method)
    Subcooled liquid VP: 6.69E-007 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):  2382
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47460 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.020E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2529
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1862  (months      )
   Biowin4 (Primary Survey Model) :   3.1565  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.1529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0053
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.92E-005 Pa (6.69E-007 mm Hg)
  Log Koa (Koawin est  ): 9.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.000485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  0.0374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5134 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.639 (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 = 0.116 (BCF = 1.307)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.73E+006  hours   (2.804E+005 days)
    Half-Life from Model Lake : 7.341E+007  hours   (3.059E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0035          3.64         1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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