ChemSpider 2D Image | N-Benzyl[5-(cyclopropylcarbamoyl)-2-furyl]-N-[4-(2-methyl-2-propanyl)benzyl]methanaminium | C27H33N2O2

N-Benzyl[5-(cyclopropylcarbamoyl)-2-furyl]-N-[4-(2-methyl-2-propanyl)benzyl]methanaminium

  • Molecular FormulaC27H33N2O2
  • Average mass417.563 Da
  • Monoisotopic mass417.253662 Da
  • ChemSpider ID5566586

  • Charge - Charge

More details:

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

2-Furanmethanaminium, 5-[(cyclopropylamino)carbonyl]-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl[5-(cyclopropylcarbamoyl)-2-furyl]-N-[4-(2-methyl-2-propanyl)benzyl]methanaminium [ACD/IUPAC Name]
N-Benzyl[5-(cyclopropylcarbamoyl)-2-furyl]-N-[4-(2-methyl-2-propanyl)benzyl]methanaminium [German] [ACD/IUPAC Name]
N-Benzyl[5-(cyclopropylcarbamoyl)-2-furyl]-N-[4-(2-méthyl-2-propanyl)benzyl]méthanaminium [French] [ACD/IUPAC Name]

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

ZINC04424334 [DBID]

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

Density:
Boiling Point: 539.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.0±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2594.36
ACD/KOC (pH 5.5): 8870.94
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3496.66
ACD/KOC (pH 7.4): 11956.18
Polar Surface Area: 47 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-012  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  0.01223
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -11.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4983
   Biowin2 (Non-Linear Model)     :   0.0861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7795  (months      )
   Biowin4 (Primary Survey Model) :   3.0156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4413
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4337
 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):  1.06E-007 Pa (7.96E-010 mm Hg)
  Log Koa (Koawin est  ): 18.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.3 
       Octanol/air (Koa) model:  2.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7544 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.356E+006
      Log Koc:  6.132 

 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 = 4.075 (BCF = 1.187e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.444E+010  hours   (1.435E+009 days)
    Half-Life from Model Lake : 3.757E+011  hours   (1.565E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.000152        1.28         1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 5.5e+003 hr

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