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ChemSpider 2D Image | 1,2-Dithiane 1,1-dioxide | C4H8O2S2

1,2-Dithiane 1,1-dioxide

  • Molecular FormulaC4H8O2S2
  • Average mass152.235 Da
  • Monoisotopic mass151.996567 Da
  • ChemSpider ID216789

More details:

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

1,1-Dioxyde de 1,2-dithiane [French] [ACD/IUPAC Name]
1,2-Dithian-1,1-dioxid [German] [ACD/IUPAC Name]
1,2-Dithiane 1,1-dioxide [ACD/IUPAC Name]
1,2-Dithiane, 1,1-dioxide [ACD/Index Name]
1,2-Dithiane-1,1-dioxide
18321-15-8 [RN]
21308-97-4 [RN]
dithiane 1,1-dioxide

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

AIDS013891 [DBID]
AIDS-013891 [DBID]
NCIOpen2_000129 [DBID]
NSC 62632 [DBID]
NSC 627175 [DBID]
NSC62632 [DBID]
NSC627175 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 336.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 157.1±18.7 °C
Index of Refraction: 1.541
Molar Refractivity: 35.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.19
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.19
Polar Surface Area: 68 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 112.5±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0123  (Modified Grain method)
    Subcooled liquid VP: 0.0243 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):  7517
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.71e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.278E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -3.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3382
   Biowin6 (MITI Non-Linear Model):   0.2844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  3.24 Pa (0.0243 mm Hg)
  Log Koa (Koawin est  ): 4.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-007 
       Octanol/air (Koa) model:  1.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.34E-005 
       Mackay model           :  7.41E-005 
       Octanol/air (Koa) model:  9.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7477 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.51
      Log Koc:  1.695 

 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 = 0.196 (BCF = 1.572)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       97.7  hours   (4.071 days)
    Half-Life from Model Lake :       1169  hours   (48.72 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           1.04         1000       
   Water     43              360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 344 hr

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