ChemSpider 2D Image | N-Cycloheptyl-2-(cyclohexylamino)-2-thioxoacetamide | C15H26N2OS

N-Cycloheptyl-2-(cyclohexylamino)-2-thioxoacetamide

  • Molecular FormulaC15H26N2OS
  • Average mass282.445 Da
  • Monoisotopic mass282.176575 Da
  • ChemSpider ID2246844

More details:

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

Acetamide, N-cycloheptyl-2-(cyclohexylamino)-2-thioxo- [ACD/Index Name]
N-cycloheptyl-2-(cyclohexylamino)-2-sulfanylideneacetamide
N-Cycloheptyl-2-(cyclohexylamino)-2-thioxoacetamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-2-(cyclohexylamino)-2-thioxoacetamide [ACD/IUPAC Name]
N-Cycloheptyl-2-(cyclohexylamino)-2-thioxoacétamide [French] [ACD/IUPAC Name]
N-CYCLOHEPTYL-1-(CYCLOHEXYLCARBAMOTHIOYL)FORMAMIDE
N-cycloheptyl-2-(cyclohexylamino)-2-thioxo-acetamide

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

ZINC04826010 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.550
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.52
ACD/KOC (pH 5.5): 2022.15
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.14
ACD/KOC (pH 7.4): 2019.52
Polar Surface Area: 73 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 257.2±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  85
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2962.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.034E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0334
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3670
   Biowin6 (MITI Non-Linear Model):   0.1804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5409
 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):  8.72E-005 Pa (6.54E-007 mm Hg)
  Log Koa (Koawin est  ): 10.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.00863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3729 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.4
      Log Koc:  1.989 

 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 = 1.339 (BCF = 21.82)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.164E+006  hours   (1.318E+005 days)
    Half-Life from Model Lake : 3.452E+007  hours   (1.438E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00626         2.08         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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