ChemSpider 2D Image | N-Cyclohexyl-1-[phenyl(2-thienylacetyl)amino]cyclohexanecarboxamide | C25H32N2O2S

N-Cyclohexyl-1-[phenyl(2-thienylacetyl)amino]cyclohexanecarboxamide

  • Molecular FormulaC25H32N2O2S
  • Average mass424.599 Da
  • Monoisotopic mass424.218445 Da
  • ChemSpider ID3201625

More details:

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

2-Thiopheneacetamide, N-[1-[(cyclohexylamino)carbonyl]cyclohexyl]-N-phenyl- [ACD/Index Name]
N-Cyclohexyl-1-[phenyl(2-thienylacetyl)amino]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-1-[phenyl(2-thienylacetyl)amino]cyclohexanecarboxamide [ACD/IUPAC Name]
N-Cyclohexyl-1-{phényl[2-(2-thiényl)acétyl]amino}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1-[Phenyl-(2-thiophen-2-yl-acetyl)-amino]-cyclohexanecarboxylic acid cyclohexylamide
N-CYCLOHEXYL-1-[N-PHENYL-2-(THIOPHEN-2-YL)ACETAMIDO]CYCLOHEXANE-1-CARBOXAMIDE
N-cyclohexyl-1-[phenyl(thiophen-2-ylacetyl)amino]cyclohexanecarboxamide

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

EU-0054766 [DBID]
ZINC03626059 [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: 626.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 332.9±29.6 °C
Index of Refraction: 1.606
Molar Refractivity: 122.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1427.20
ACD/KOC (pH 5.5): 6303.46
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1427.21
ACD/KOC (pH 7.4): 6303.48
Polar Surface Area: 78 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 355.9±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.96E-011 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):  0.04985
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9645
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8875  (months      )
   Biowin4 (Primary Survey Model) :   3.4289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0104
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4616
 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):  6.61E-009 Pa (4.96E-011 mm Hg)
  Log Koa (Koawin est  ): 13.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  454 
       Octanol/air (Koa) model:  8.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5964 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.455E+004
      Log Koc:  4.390 

 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 = 3.479 (BCF = 3015)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.251E+006  hours   (2.605E+005 days)
    Half-Life from Model Lake : 6.819E+007  hours   (2.841E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.0467          3.44         1000       
   Water     5.63            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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