ChemSpider 2D Image | N-[2-(Cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N-(tetrahydro-2-furanylmethyl)succinamide | C27H36N4O5

N-[2-(Cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N-(tetrahydro-2-furanylmethyl)succinamide

  • Molecular FormulaC27H36N4O5
  • Average mass496.599 Da
  • Monoisotopic mass496.268585 Da
  • ChemSpider ID561197

More details:

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

Butanediamide, N1-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N4-(5-methyl-3-isoxazolyl)-N1-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-[2-(Cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N-(tetrahydro-2-furanylmethyl)succinamid [German] [ACD/IUPAC Name]
N-[2-(Cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N-(tetrahydro-2-furanylmethyl)succinamide [ACD/IUPAC Name]
N-[2-(Cyclopentylamino)-1-(2-méthylphényl)-2-oxoéthyl]-N'-(5-méthyl-1,2-oxazol-3-yl)-N-(tétrahydro-2-furanylméthyl)succinamide [French] [ACD/IUPAC Name]

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

ASN 05569438 [DBID]
MLS000032063 [DBID]
SMR000005125 [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: 792.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 433.1±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.29
ACD/KOC (pH 5.5): 574.79
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.29
ACD/KOC (pH 7.4): 574.79
Polar Surface Area: 114 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 399.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-017  (Modified Grain method)
    Subcooled liquid VP: 2.79E-014 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):  0.8595
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  583.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -20.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9036
   Biowin2 (Non-Linear Model)     :   0.8526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7807  (months      )
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0416
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9956
 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):  3.72E-012 Pa (2.79E-014 mm Hg)
  Log Koa (Koawin est  ): 23.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+005 
       Octanol/air (Koa) model:  1.24E+011 
   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 = 225.0569 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 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    :  1.387E+005
      Log Koc:  5.142 

 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 = 1.953 (BCF = 89.75)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.594E+018  hours   (3.997E+017 days)
    Half-Life from Model Lake : 1.047E+020  hours   (4.361E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       5.4e-008        1.14         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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