ChemSpider 2D Image | hepsulfam | C7H18N2O6S2

hepsulfam

  • Molecular FormulaC7H18N2O6S2
  • Average mass290.358 Da
  • Monoisotopic mass290.060638 Da
  • ChemSpider ID90900

More details:






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

1,7-Heptandiyldisulfamat [German] [ACD/IUPAC Name]
1,7-Heptanediyl disulfamate [ACD/IUPAC Name]
96892-57-8 [RN]
Disulfamate de 1,7-heptanediyle [French] [ACD/IUPAC Name]
hepsulfam
Heptane-1,7-diyl disulfamate
Sulfamic acid, 1,7-heptanediyl ester [ACD/Index Name]
1,7-Heptanediol disulfamate
7-(SULFAMOYLOXY)HEPTYL SULFAMATE
7-sulfamoyloxyheptyl sulfamate
More...

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

971DU2GQ51 [DBID]
AIDS112776 [DBID]
AIDS-112776 [DBID]
NCI60_002882 [DBID]
NSC 329680 [DBID]
NSC329680 [DBID]
UNII:971DU2GQ51 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 478.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.0±31.5 °C
Index of Refraction: 1.521
Molar Refractivity: 62.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.82
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.20
Polar Surface Area: 156 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 206.2±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  7.823e+004
       log Kow used: -0.88 (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 :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.2471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1943
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0180
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 7.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  5.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.000459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6736 E-12 cm3/molecule-sec
      Half-Life =     1.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  834.6
      Log Koc:  2.921 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.229E+006  hours   (3.012E+005 days)
    Half-Life from Model Lake : 7.887E+007  hours   (3.286E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00361         29.6         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr




                    

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