ChemSpider 2D Image | 2-[(Decylsulfanyl)methyl]-1H-isoindole-1,3(2H)-dione | C19H27NO2S

2-[(Decylsulfanyl)methyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC19H27NO2S
  • Average mass333.488 Da
  • Monoisotopic mass333.176239 Da
  • ChemSpider ID207618

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[(decylthio)methyl]- [ACD/Index Name]
2-[(Decylsulfanyl)methyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(Decylsulfanyl)methyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(Décylsulfanyl)méthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(DECYLSULFANYL)METHYL]ISOINDOLE-1,3-DIONE
6310-34-5 [RN]
697-37-0 [RN]

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

NSC41564 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 447.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.3±24.0 °C
Index of Refraction: 1.552
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67272.85
ACD/KOC (pH 5.5): 99391.40
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67272.85
ACD/KOC (pH 7.4): 99391.40
Polar Surface Area: 63 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 302.7±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-011  (Modified Grain method)
    Subcooled liquid VP: 7.97E-009 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):  0.05676
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0085759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.754E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6972
   Biowin2 (Non-Linear Model)     :   0.5292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2474
   Biowin6 (MITI Non-Linear Model):   0.0906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3170
 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):  1.06E-006 Pa (7.97E-009 mm Hg)
  Log Koa (Koawin est  ): 10.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  0.0044 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.26 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4868 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.21E+004
      Log Koc:  4.083 

 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 = 2.432 (BCF = 270.4)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      749.5  hours   (31.23 days)
    Half-Life from Model Lake :       8330  hours   (347.1 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.15            3.8          1000       
   Water     7.2             360          1000       
   Soil      38.8            720          1000       
   Sediment  53.9            3.24e+003    0          
     Persistence Time: 1e+003 hr

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