ChemSpider 2D Image | N-[2-(Cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1H-inden-5-yl)-2-(3-thienyl)acetamide | C29H32N2O2S

N-[2-(Cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1H-inden-5-yl)-2-(3-thienyl)acetamide

  • Molecular FormulaC29H32N2O2S
  • Average mass472.642 Da
  • Monoisotopic mass472.218445 Da
  • ChemSpider ID2466355

More details:

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

3-Thiopheneacetamide, N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1H-inden-5-yl)- [ACD/Index Name]
N-[2-(Cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1H-inden-5-yl)-2-(3-thienyl)acetamid [German] [ACD/IUPAC Name]
N-[2-(Cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2,3-dihydro-1H-inden-5-yl)-2-(3-thienyl)acetamide [ACD/IUPAC Name]
N-[2-(Cyclohexylamino)-2-oxo-1-phényléthyl]-N-(2,3-dihydro-1H-indén-5-yl)-2-(3-thiényl)acétamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-[indan-5-yl-(2-thiophen-3-yl-acetyl)-amino]-2-phenyl-acetamide

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

ASN 05989467 [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: 717.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 387.6±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8691.57
ACD/KOC (pH 5.5): 22971.83
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8691.64
ACD/KOC (pH 7.4): 22972.01
Polar Surface Area: 78 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 381.4±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.68E-012 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):  0.0005013
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -9.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1256
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9934  (months      )
   Biowin4 (Primary Survey Model) :   3.5130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2516
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0749
 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):  2.24E-010 Pa (1.68E-012 mm Hg)
  Log Koa (Koawin est  ): 16.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+004 
       Octanol/air (Koa) model:  2.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.7862 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   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    :  3.855E+006
      Log Koc:  6.586 

 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 = 4.246 (BCF = 1.762e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+008  hours   (7.216E+006 days)
    Half-Life from Model Lake : 1.889E+009  hours   (7.872E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00799         0.814        1000       
   Water     1.46            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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