ChemSpider 2D Image | O-{4-[(4-Methylphenyl)carbamoyl]phenyl} 4-morpholinecarbothioate | C19H20N2O3S

O-{4-[(4-Methylphenyl)carbamoyl]phenyl} 4-morpholinecarbothioate

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID893969

More details:

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

4-Morpholinecarbothioate de O-{4-[(4-méthylphényl)carbamoyl]phényle} [French] [ACD/IUPAC Name]
4-Morpholinecarbothioic acid, O-[4-[[(4-methylphenyl)amino]carbonyl]phenyl] ester [ACD/Index Name]
O-{4-[(4-Methylphenyl)carbamoyl]phenyl} 4-morpholinecarbothioate [ACD/IUPAC Name]
O-{4-[(4-Methylphenyl)carbamoyl]phenyl}-4-morpholincarbothioat [German] [ACD/IUPAC Name]
310875-88-8 [RN]
4-[(4-METHYLPHENYL)CARBAMOYL]PHENYL MORPHOLINE-4-CARBOTHIOATE
AC1LKBY7
AGN-PC-0JZQ1R
CHEMBL1606534
Morpholine-4-carbothioic acid O-(4-p-tolylcarbamoyl-phenyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0983/0045962 [DBID]
AG-205/36285046 [DBID]
EU-0051146 [DBID]
MLS000544315 [DBID]
SMR000163312 [DBID]
ZINC00712610 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.657
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 43.08
    ACD/KOC (pH 5.5): 514.53
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 43.08
    ACD/KOC (pH 7.4): 514.53
    Polar Surface Area: 83 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 274.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  22
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.434E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5749
   Biowin2 (Non-Linear Model)     :   0.2307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2270  (months      )
   Biowin4 (Primary Survey Model) :   3.6543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0775
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6043
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.7788 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.88
      Log Koc:  1.832 

 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 = 1.473 (BCF = 29.75)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.195E+011  hours   (1.331E+010 days)
    Half-Life from Model Lake : 3.485E+012  hours   (1.452E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       7.49e-006       1.46         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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