ChemSpider 2D Image | 4-MORPHOLINOBENZENECARBOTHIOAMIDE | C11H14N2OS

4-MORPHOLINOBENZENECARBOTHIOAMIDE

  • Molecular FormulaC11H14N2OS
  • Average mass222.307 Da
  • Monoisotopic mass222.082687 Da
  • ChemSpider ID2074239

More details:

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

4-(4-Morpholinyl)benzenecarbothioamide [ACD/IUPAC Name]
4-(4-Morpholinyl)benzènecarbothioamide [French] [ACD/IUPAC Name]
4-(4-Morpholinyl)benzolcarbothioamid [German] [ACD/IUPAC Name]
4-(Morpholin-4-yl)benzenecarbothioamide
4-MORPHOLINOBENZENECARBOTHIOAMIDE
519056-60-1 [RN]
Benzenecarbothioamide, 4-(4-morpholinyl)- [ACD/Index Name]
[519056-60-1] [RN]
4-(morpholin-4-y)lthiobenzamide
4-(Morpholin-4'-y)lthiobenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00158856 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.8±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.92
ACD/KOC (pH 5.5): 108.71
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 109.47
Polar Surface Area: 71 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 179.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000122 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):  1.912e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6095e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -8.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2992
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2058
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9257
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 10.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.00406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.6357 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.351 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.58
      Log Koc:  1.100 

 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 = 0.428 (BCF = 2.679)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+007  hours   (8.518E+005 days)
    Half-Life from Model Lake :  2.23E+008  hours   (9.293E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000496        0.945        1000       
   Water     33.7            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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