ChemSpider 2D Image | N-{[2-(4-Morpholinyl)ethyl]carbamothioyl}cyclohexanecarboxamide | C14H25N3O2S

N-{[2-(4-Morpholinyl)ethyl]carbamothioyl}cyclohexanecarboxamide

  • Molecular FormulaC14H25N3O2S
  • Average mass299.432 Da
  • Monoisotopic mass299.166748 Da
  • ChemSpider ID604908

More details:

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

Cyclohexanecarboxamide, N-[[[2-(4-morpholinyl)ethyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[2-(4-Morpholinyl)ethyl]carbamothioyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{[2-(4-Morpholinyl)ethyl]carbamothioyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{[2-(4-Morpholinyl)éthyl]carbamothioyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1-Cyclohexanecarbonyl-3-(2-morpholin-4-yl-ethyl)-thiourea
3-CYCLOHEXANECARBONYL-1-[2-(MORPHOLIN-4-YL)ETHYL]THIOUREA
cyclohexyl-N-{[(2-morpholin-4-ylethyl)amino]thioxomethyl}carboxamide
N-(2-morpholin-4-ylethylcarbamothioyl)cyclohexanecarboxamide
N-{[2-(morpholin-4-yl)ethyl]carbamothioyl}cyclohexanecarboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.551
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.51
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 56.63
Polar Surface Area: 86 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 257.9±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
    Subcooled liquid VP: 2.2E-007 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):  864.7
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -12.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4727
   Biowin2 (Non-Linear Model)     :   0.1805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1656  (months      )
   Biowin4 (Primary Survey Model) :   3.5288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2800
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6205
 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):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.0883 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.2
      Log Koc:  2.137 

 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 = 0.342 (BCF = 2.197)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+011  hours   (4.578E+009 days)
    Half-Life from Model Lake : 1.199E+012  hours   (4.995E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.55e-007       1.04         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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