ChemSpider 2D Image | N-[2-(Cyclopentylamino)-2-oxoethyl]-N-(4-isopropylphenyl)-3-methyl-5-(2-methyl-2-propanyl)-2-furamide | C26H36N2O3

N-[2-(Cyclopentylamino)-2-oxoethyl]-N-(4-isopropylphenyl)-3-methyl-5-(2-methyl-2-propanyl)-2-furamide

  • Molecular FormulaC26H36N2O3
  • Average mass424.576 Da
  • Monoisotopic mass424.272583 Da
  • ChemSpider ID1202303

More details:

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

2-Furancarboxamide, N-[2-(cyclopentylamino)-2-oxoethyl]-5-(1,1-dimethylethyl)-3-methyl-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
N-[2-(Cyclopentylamino)-2-oxoethyl]-N-(4-isopropylphenyl)-3-methyl-5-(2-methyl-2-propanyl)-2-furamid [German] [ACD/IUPAC Name]
N-[2-(Cyclopentylamino)-2-oxoethyl]-N-(4-isopropylphenyl)-3-methyl-5-(2-methyl-2-propanyl)-2-furamide [ACD/IUPAC Name]
N-[2-(Cyclopentylamino)-2-oxoéthyl]-N-(4-isopropylphényl)-3-méthyl-5-(2-méthyl-2-propanyl)-2-furamide [French] [ACD/IUPAC Name]
2-[1-(5-TERT-BUTYL-3-METHYLFURAN-2-YL)-N-(4-ISOPROPYLPHENYL)FORMAMIDO]-N-CYCLOPENTYLACETAMIDE
2-[1-(5-TERT-BUTYL-3-METHYLFURAN-2-YL)-N-[4-(PROPAN-2-YL)PHENYL]FORMAMIDO]-N-CYCLOPENTYLACETAMIDE
2-Furancarboxamide, N-[2-(cyclopentylamino)-2-oxoethyl]-5-(1,1-dimethylethyl)-3-methyl-N-[4-(1-methylethyl)phenyl]- (9CI)
401935-14-6 [RN]
606102-17-4 [RN]

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

ASN 06744259 [DBID]
ZINC01361063 [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: 610.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.8±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3700.14
ACD/KOC (pH 5.5): 12465.91
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3700.15
ACD/KOC (pH 7.4): 12465.97
Polar Surface Area: 63 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 382.2±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-010 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):  0.02344
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8911
   Biowin2 (Non-Linear Model)     :   0.8573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7906  (months      )
   Biowin4 (Primary Survey Model) :   3.3555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0145
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3767
 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):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 12.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  1.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.6034 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.26E+004
      Log Koc:  4.629 

 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 = 3.775 (BCF = 5955)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.032E+005  hours   (2.513E+004 days)
    Half-Life from Model Lake : 6.581E+006  hours   (2.742E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0148          1.15         1000       
   Water     3.72            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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