ChemSpider 2D Image | 2,3-Dihydro-1,4-dithiino[2,3-c]pyrrole-5,7-dione | C6H5NO2S2

2,3-Dihydro-1,4-dithiino[2,3-c]pyrrole-5,7-dione

  • Molecular FormulaC6H5NO2S2
  • Average mass187.239 Da
  • Monoisotopic mass186.976166 Da
  • ChemSpider ID30102

More details:

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

2,3-Dihydro-1,4-dithiino[2,3-c]pyrrole-5,7-dione
2,3-Dihydro-5H-[1,4]dithiino[2,3-c]pyrrol-5,7(6H)-dion [German] [ACD/IUPAC Name]
2,3-Dihydro-5H-[1,4]dithiino[2,3-c]pyrrole-5,7(6H)-dione [ACD/IUPAC Name]
2,3-Dihydro-5H-[1,4]dithiino[2,3-c]pyrrole-5,7(6H)-dione [French] [ACD/IUPAC Name]
24519-85-5 [RN]
2H,3H,5H,6H,7H-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
5H-1,4-Dithiino[2,3-c]pyrrole-5,7(6H)-dione, 2,3-dihydro- [ACD/Index Name]
(S)-tert-butyl (1-cyanopropan-2-yl)carbamate
[24519-85-5] [RN]
2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
More...

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

BRN 0516952 [DBID]
NSC 179792 [DBID]
NSC179792 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 361.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.5±27.9 °C
Index of Refraction: 1.723
Molar Refractivity: 45.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 74.28
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 63.54
Polar Surface Area: 97 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 113.9±5.0 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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  1.392e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6403e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.973E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.5866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1946
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  3.96E-005 Pa (2.97E-007 mm Hg)
  Log Koa (Koawin est  ): 10.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0758 
       Octanol/air (Koa) model:  0.00771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2966 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.185 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.96
      Log Koc:  1.813 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.25E+008  hours   (9.376E+006 days)
    Half-Life from Model Lake : 2.455E+009  hours   (1.023E+008 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       0.000395        6.12         1000       
   Water     36.8            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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