ChemSpider 2D Image | N-Cyclopentyl-4-morpholinecarbothioamide | C10H18N2OS

N-Cyclopentyl-4-morpholinecarbothioamide

  • Molecular FormulaC10H18N2OS
  • Average mass214.328 Da
  • Monoisotopic mass214.113983 Da
  • ChemSpider ID780188

More details:

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

4-Morpholinecarbothioamide, N-cyclopentyl- [ACD/Index Name]
N-Cyclopentyl-4-morpholincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-4-morpholinecarbothioamide [ACD/IUPAC Name]
N-Cyclopentyl-4-morpholinecarbothioamide [French] [ACD/IUPAC Name]
664969-75-9 [RN]
Morpholine-4-carbothioic acid cyclopentylamide
N-cyclopentylmorpholine-4-carbothioamide

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

ZINC00468304 [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: 320.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.6±30.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 60.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.27
    ACD/KOC (pH 5.5): 98.31
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.27
    ACD/KOC (pH 7.4): 98.31
    Polar Surface Area: 57 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 183.0±5.0 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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000139  (Modified Grain method)
    Subcooled liquid VP: 0.000739 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):  3.38e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3477.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -6.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.3159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3729
   Biowin6 (MITI Non-Linear Model):   0.2460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9097
 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):  0.0985 Pa (0.000739 mm Hg)
  Log Koa (Koawin est  ): 7.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-005 
       Octanol/air (Koa) model:  6.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  0.000508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.9057 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.243 (BCF = 1.75)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.46E+004  hours   (2275 days)
    Half-Life from Model Lake : 5.957E+005  hours   (2.482E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0601          1.14         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 738 hr

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