ChemSpider 2D Image | bensultap | C17H21NO4S4

bensultap

  • Molecular FormulaC17H21NO4S4
  • Average mass431.613 Da
  • Monoisotopic mass431.035339 Da
  • ChemSpider ID78640

More details:






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

145Q2E77PJ
17606-31-4 [RN]
bensultap [BSI] [ISO]
Benzenesulfonothioic acid, S,S'-[2-(dimethylamino)-1,3-propanediyl] ester [ACD/Index Name]
DB8000000
Dibenzènesulfonothioate de S,S'-[2-(diméthylamino)-1,3-propanediyle] [French] [ACD/IUPAC Name]
MFCD00210246 [MDL number]
S,S'-[2-(Dimethylamino)-1,3-propandiyl]dibenzolsulfonothioat
S,S'-[2-(Dimethylamino)-1,3-propandiyl]-dibenzolsulfonothioat [German] [ACD/IUPAC Name]
More...

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

TI 1671 [DBID]
TI 78 [DBID]
BAS 00120149 [DBID]
BRN 2228033 [DBID]
TI-1671 [DBID]
TI-78 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.1±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 4.84
ACD/KOC (pH 5.5): 44.18
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 86.67
ACD/KOC (pH 7.4): 790.96
Polar Surface Area: 139 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 319.0±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) =  3.21
    Log Kow (Exper. database match) =  3.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    MP  (exp database):  83.5 deg C
    VP  (exp database):  1.58E-06 mm Hg at 22 deg C
    Subcooled liquid VP: 5.99E-006 mm Hg (22 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.77
       log Kow used: 3.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.75 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10619 mg/L
    Wat Sol (Exper. database match) =  0.75
       Exper. Ref:  SHIU,WY ET AL. (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.20E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.734E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (exp database)
  Log Kaw used:  -4.309  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5930
   Biowin2 (Non-Linear Model)     :   0.1487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0346  (months      )
   Biowin4 (Primary Survey Model) :   2.9468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5255
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0297
 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):  0.000799 Pa (5.99E-006 mm Hg)
  Log Koa (Koawin est  ): 7.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.000916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.5807 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.678 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.901E+004
      Log Koc:  4.949 

 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 = 1.887 (BCF = 77.13)
       log Kow used: 3.36 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1016  hours   (42.32 days)
    Half-Life from Model Lake : 1.125E+004  hours   (469 days)

 Removal In Wastewater Treatment:
    Total removal:              10.28  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.05  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0222          0.756        1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.883           1.3e+004     0          
     Persistence Time: 1.6e+003 hr




                    

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