ChemSpider 2D Image | (3aR,7aS)-2-[(Trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione | C9H8Cl3NO2S

(3aR,7aS)-2-[(Trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC9H8Cl3NO2S
  • Average mass300.589 Da
  • Monoisotopic mass298.934143 Da
  • ChemSpider ID18497213
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aR,7aS)-2-[(Trichlormethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
(3aR,7aS)-2-[(Trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
(3aR,7aS)-2-[(Trichlorométhyl)sulfanyl]-3a,4,7,7a-tétrahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[(trichloromethyl)thio]-, (3aR,7aS)- [ACD/Index Name]
205-087-0 [EINECS]
(3aR,7aS)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
(3aR,7aS)-2-(trichloromethylthio)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
(3aR,7aS)-2-(trichloromethylthio)-3a,4,7,7a-tetrahydroisoindole-1,3-quinone

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

EOL5G26Q9F [DBID]
flit 406 [DBID]
UNII:EOL5G26Q9F [DBID]
UNII-EOL5G26Q9F [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: 314.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.8±30.7 °C
Index of Refraction: 1.636
Molar Refractivity: 66.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.30
ACD/KOC (pH 5.5): 371.19
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.30
ACD/KOC (pH 7.4): 371.19
Polar Surface Area: 63 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 184.4±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) =  2.74
    Log Kow (Exper. database match) =  2.80
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    MP  (exp database):  178 deg C
    VP  (exp database):  9.00E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 2.93E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.49
       log Kow used: 2.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.1 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  700.03 mg/L
    Wat Sol (Exper. database match) =  5.10
       Exper. Ref:  WAUCHOPE,RD ET AL (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.00E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (exp database)
  Log Kaw used:  -6.543  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0863
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8032  (months      )
   Biowin4 (Primary Survey Model) :   2.9588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1497
 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):  0.000391 Pa (2.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00768 
       Octanol/air (Koa) model:  0.000541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.0415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6191 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  862.2
      Log Koc:  2.936 

 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 = 1.456 (BCF = 28.58)
       log Kow used: 2.80 (expkow database)

 Volatilization from Water:
    Henry LC:  7E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  1.45E+005  hours   (6042 days)
    Half-Life from Model Lake : 1.582E+006  hours   (6.592E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.021           0.936        1000       
   Water     15.8            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.251           1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

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