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Search term: MF = 'C_{28}H_{33}N_{3}O_{5}'
ChemSpider 2D Image | N-{2-(Cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl}-N-(3,4-dimethoxyphenyl)-2-furamide | C28H33N3O5

N-{2-(Cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl}-N-(3,4-dimethoxyphenyl)-2-furamide

  • Molecular FormulaC28H33N3O5
  • Average mass491.579 Da
  • Monoisotopic mass491.242035 Da
  • ChemSpider ID567117

More details:

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

2-Furancarboxamide, N-[2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3,4-dimethoxyphenyl)- [ACD/Index Name]
N-{2-(Cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl}-N-(3,4-dimethoxyphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-{2-(Cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl}-N-(3,4-dimethoxyphenyl)-2-furamide [ACD/IUPAC Name]
N-{2-(Cyclopentylamino)-1-[4-(diméthylamino)phényl]-2-oxoéthyl}-N-(3,4-diméthoxyphényl)-2-furamide [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid [cyclopentylcarbamoyl-(4-dimethylamino-phenyl)-methyl]-(3,4-dimethoxy-phenyl)-amide

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

ASN 05256157 [DBID]
MLS000072354 [DBID]
SMR000004249 [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: 712.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 384.5±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 343.53
ACD/KOC (pH 5.5): 2241.60
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.26
ACD/KOC (pH 7.4): 2357.30
Polar Surface Area: 84 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 394.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-015  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.2527
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.937E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -13.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9924
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0260
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6986
 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):  2.87E-010 Pa (2.15E-012 mm Hg)
  Log Koa (Koawin est  ): 17.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  4.78E+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 = 226.9732 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 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    :  4.15E+004
      Log Koc:  4.618 

 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 = 2.461 (BCF = 289.3)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.013E+011  hours   (3.339E+010 days)
    Half-Life from Model Lake : 8.742E+012  hours   (3.642E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00191         1.13         1000       
   Water     4.34            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.49            3.89e+004    0          
     Persistence Time: 7.25e+003 hr

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