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Search term: MF = 'C_{17}H_{22}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 2,6-dimethyl-4-morpholinecarbodithioate | C17H22N2O2S2

2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 2,6-dimethyl-4-morpholinecarbodithioate

  • Molecular FormulaC17H22N2O2S2
  • Average mass350.499 Da
  • Monoisotopic mass350.112274 Da
  • ChemSpider ID2372998

More details:

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

2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 2,6-dimethyl-4-morpholinecarbodithioate [ACD/IUPAC Name]
2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)ethyl-2,6-dimethyl-4-morpholincarbodithioat [German] [ACD/IUPAC Name]
2,6-Diméthyl-4-morpholinecarbodithioate de 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)éthyle [French] [ACD/IUPAC Name]
2,6-Dimethyl-morpholine-4-carbodithioic acid 2-(1-oxo-1,3-dihydro-isoindol-2-yl)-ethyl ester
4-Morpholinecarbodithioic acid, 2,6-dimethyl-, 2-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)ethyl ester [ACD/Index Name]
2-(1-oxoisoindolin-2-yl)ethyl 2,6-dimethylmorpholine-4-carbodithioate
2-(3-oxo-1H-isoindol-2-yl)ethyl (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
2-(3-oxo-1H-isoindol-2-yl)ethyl 2,6-dimethylmorpholine-4-carbodithioate
332897-19-5 [RN]
AC1MJWHS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-227/37119018 [DBID]
BAS 00805182 [DBID]
MLS000567591 [DBID]
SMR000176091 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 523.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.5±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.46
    ACD/KOC (pH 5.5): 447.60
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.46
    ACD/KOC (pH 7.4): 447.61
    Polar Surface Area: 90 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 280.2±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-010  (Modified Grain method)
    Subcooled liquid VP: 3.97E-008 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):  257.8
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.800E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -11.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5230
   Biowin2 (Non-Linear Model)     :   0.1549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1048
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6464
 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):  5.29E-006 Pa (3.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.567 
       Octanol/air (Koa) model:  2.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0527 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.1
      Log Koc:  2.433 

 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 = 0.542 (BCF = 3.485)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+010  hours   (4.595E+008 days)
    Half-Life from Model Lake : 1.203E+011  hours   (5.012E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.5e-005        1.67         1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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