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Search term: MF = 'C_{15}H_{16}N_{2}O_{3}S_{2}'
ChemSpider 2D Image | 2-Phthalimidoethyl 4-morpholinecarbodithioate | C15H16N2O3S2

2-Phthalimidoethyl 4-morpholinecarbodithioate

  • Molecular FormulaC15H16N2O3S2
  • Average mass336.429 Da
  • Monoisotopic mass336.060242 Da
  • ChemSpider ID506322

More details:

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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 4-morpholinecarbodithioate [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl-4-morpholincarbodithioat [German] [ACD/IUPAC Name]
2-Phthalimidoethyl 4-morpholinecarbodithioate
4-Morpholinecarbodithioate de 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)éthyle [French] [ACD/IUPAC Name]
4-Morpholinecarbodithioic acid, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl ester [ACD/Index Name]
Morpholine-4-carbodithioic acid 2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-ethyl ester

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

BAS 00082741 [DBID]
CBDivE_012414 [DBID]
MLS000558770 [DBID]
SMR000173796 [DBID]
ZINC00241470 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 505.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.4±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.66
ACD/KOC (pH 5.5): 335.08
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.66
ACD/KOC (pH 7.4): 335.09
Polar Surface Area: 107 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 236.8±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):  550.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  312.3
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -10.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3196
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1201
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2310
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 12.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  0.755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.9392 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 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    :  14.65
      Log Koc:  1.166 

 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 = 0.543 (BCF = 3.495)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.314E+009  hours   (1.381E+008 days)
    Half-Life from Model Lake : 3.616E+010  hours   (1.507E+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       0.00346         1.49         1000       
   Water     31              900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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