ChemSpider 2D Image | 2-(1,1-Dioxidotetrahydro-3-thiophenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | C16H13NO4S

2-(1,1-Dioxidotetrahydro-3-thiophenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC16H13NO4S
  • Average mass315.344 Da
  • Monoisotopic mass315.056519 Da
  • ChemSpider ID2129687

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
2-(1,1-Dioxidotetrahydro-3-thiophenyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1,1-Dioxidotetrahydro-3-thiophenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(1,1-Dioxydotétrahydro-3-thiophényl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(1,1-dioxidotetrahydro-3-thienyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-(1,1-dioxidotetrahydrothiophen-3-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-(1,1-Dioxo-tetrahydro-1λ*6*-thiophen-3-yl)-benzo[de]isoquinoline-1,3-dione
2-(1,1-dioxothiolan-3-yl)benzo[de]isoquinoline-1,3-dione
300376-99-2 [RN]

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

A2179/0091575 [DBID]
BAS 00917539 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 598.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 315.9±28.2 °C
    Index of Refraction: 1.716
    Molar Refractivity: 80.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.07
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.94
    ACD/KOC (pH 5.5): 92.87
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.94
    ACD/KOC (pH 7.4): 92.87
    Polar Surface Area: 80 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 73.7±3.0 dyne/cm
    Molar Volume: 205.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-012  (Modified Grain method)
    Subcooled liquid VP: 6.81E-010 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):  95.97
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5974
   Biowin2 (Non-Linear Model)     :   0.1871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1051
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0571
 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):  9.08E-008 Pa (6.81E-010 mm Hg)
  Log Koa (Koawin est  ): 12.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33 
       Octanol/air (Koa) model:  0.479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3752 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.959 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    :  474.3
      Log Koc:  2.676 

 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 = 0.118 (BCF = 1.311)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.22E+009  hours   (3.008E+008 days)
    Half-Life from Model Lake : 7.877E+010  hours   (3.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00383         5.92         1000       
   Water     40              900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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