ChemSpider 2D Image | N-(2-{[2-(Cyclopentylamino)-1-(2-furyl)-2-oxoethyl](4-methoxybenzyl)amino}-2-oxoethyl)-2-furamide | C26H29N3O6

N-(2-{[2-(Cyclopentylamino)-1-(2-furyl)-2-oxoethyl](4-methoxybenzyl)amino}-2-oxoethyl)-2-furamide

  • Molecular FormulaC26H29N3O6
  • Average mass479.525 Da
  • Monoisotopic mass479.205627 Da
  • ChemSpider ID569066

More details:

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

2-Furanacetamide, N-cyclopentyl-α-[[2-[(2-furanylcarbonyl)amino]acetyl][(4-methoxyphenyl)methyl]amino]- [ACD/Index Name]
N-(2-{[2-(Cyclopentylamino)-1-(2-furyl)-2-oxoethyl](4-methoxybenzyl)amino}-2-oxoethyl)-2-furamid [German] [ACD/IUPAC Name]
N-(2-{[2-(Cyclopentylamino)-1-(2-furyl)-2-oxoethyl](4-methoxybenzyl)amino}-2-oxoethyl)-2-furamide [ACD/IUPAC Name]
N-(2-{[2-(Cyclopentylamino)-1-(2-furyl)-2-oxoéthyl](4-méthoxybenzyl)amino}-2-oxoéthyl)-2-furamide [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-furan-2-yl-methyl)-(4-methoxy-benzyl)-carbamoyl]-methyl}-amide
N-CYCLOPENTYL-2-(FURAN-2-YL)-2-[2-(FURAN-2-YLFORMAMIDO)-N-[(4-METHOXYPHENYL)METHYL]ACETAMIDO]ACETAMIDE
N-CYCLOPENTYL-2-(FURAN-2-YL)-2-{2-[(FURAN-2-YL)FORMAMIDO]-N-[(4-METHOXYPHENYL)METHYL]ACETAMIDO}ACETAMIDE

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

ASN 05583601 [DBID]
MLS000032313 [DBID]
SMR000005166 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 754.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 409.9±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.14
ACD/KOC (pH 5.5): 471.61
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.14
ACD/KOC (pH 7.4): 471.61
Polar Surface Area: 114 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 369.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-017  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  0.9907
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  333.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.286E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -16.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2816
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9187  (months      )
   Biowin4 (Primary Survey Model) :   3.8493  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0185
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1123
 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):  1.12E-011 Pa (8.41E-014 mm Hg)
  Log Koa (Koawin est  ): 20.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+005 
       Octanol/air (Koa) model:  4.82E+007 
   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 = 210.0185 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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    :  1.064E+005
      Log Koc:  5.027 

 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 = 1.996 (BCF = 99.03)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+015  hours   (1.356E+014 days)
    Half-Life from Model Lake :  3.55E+016  hours   (1.479E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       4.89e-005       1.22         1000       
   Water     9.21            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement