ChemSpider 2D Image | 1,10-Decanediyl disulfamate | C10H24N2O6S2

1,10-Decanediyl disulfamate

  • Molecular FormulaC10H24N2O6S2
  • Average mass332.437 Da
  • Monoisotopic mass332.107574 Da
  • ChemSpider ID131233

More details:

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

1,10-Decandiyldisulfamat [German] [ACD/IUPAC Name]
1,10-Decanediyl disulfamate [ACD/IUPAC Name]
decane-1,10-diyl disulfamate
Disulfamate de 1,10-décanediyle [French] [ACD/IUPAC Name]
Sulfamic acid, 1,10-decanediyl ester [ACD/Index Name]
1,10-DECANEDIOL BISULFAMATE ESTER
1,10-Decanediol, bisulfamate (ester)
10-(SULFAMOYLOXY)DECYL SULFAMATE
60548-61-0 [RN]
bis-sulfamate, 4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2290905 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.3±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.3±30.4 °C
Index of Refraction: 1.512
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.59
ACD/KOC (pH 5.5): 134.19
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.46
ACD/KOC (pH 7.4): 131.61
Polar Surface Area: 156 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 255.7±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  2441
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -7.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.1529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2173
   Biowin6 (MITI Non-Linear Model):   0.0586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0960
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 8.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  7.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.00587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9127 E-12 cm3/molecule-sec
      Half-Life =     0.828 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5236
      Log Koc:  3.719 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+006  hours   (1.373E+005 days)
    Half-Life from Model Lake : 3.594E+007  hours   (1.498E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0325          19.9         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 991 hr

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