ChemSpider 2D Image | piposulfan | C12H22N2O8S2

piposulfan

  • Molecular FormulaC12H22N2O8S2
  • Average mass386.442 Da
  • Monoisotopic mass386.081757 Da
  • ChemSpider ID16513

More details:

Featured data source
The Merck Index Online

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

1,4-Bis(3-hydroxypropionyl)piperazine Dimethanesulfonate
1,4-Bis[3-[(methylsulfonyl)oxy]-1-oxopropyl]piperazine
1,4-Dihydracryloylpiperazine Dimethanesulfonate
1,4-Dihydracryloylpiperazine dimethanesulfonate (ester)
1,4-Piperazindiylbis-3-oxo-3,1-propandiyl-dimethansulfonat [German] [ACD/IUPAC Name]
1,4-Piperazinediylbis-3-oxo-3,1-propanediyl dimethanesulfonate [ACD/IUPAC Name]
1-Propanone, 1,1'-(1,4-piperazinediyl)bis[3-[(methylsulfonyl)oxy]- [ACD/Index Name]
2608-24-4 [RN]
3-(4-(3-((Methylsulfonyl)oxy)propanoyl)-1-piperazinyl)-3-oxopropyl methanesulfonate
Ancyte
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1959 [DBID]
A 20968 [DBID]
A-20968 [DBID]
AI3-50115 [DBID]
AIDS124729 [DBID]
AIDS-124729 [DBID]
NSC 47774 [DBID]
NSC47774 [DBID]
NSC-47774 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 713.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 385.1±32.9 °C
Index of Refraction: 1.535
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.74
Polar Surface Area: 144 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 271.9±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) =  -3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-009 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):  1.523e+005
       log Kow used: -3.42 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.42  (KowWin est)
  Log Kaw used:  -17.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9839
   Biowin2 (Non-Linear Model)     :   0.9480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2368  (months      )
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0931
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8349
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 13.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9355 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347.8
      Log Koc:  2.541 

 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: -3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.963E+015  hours   (2.485E+014 days)
    Half-Life from Model Lake : 6.506E+016  hours   (2.711E+015 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       1.9e-009        4.59         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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