ChemSpider 2D Image | N-[2-(2-Chlorophenyl)ethyl]-4-methyl-4-(5-methyl-2-furyl)-2-pentanamine | C19H26ClNO

N-[2-(2-Chlorophenyl)ethyl]-4-methyl-4-(5-methyl-2-furyl)-2-pentanamine

  • Molecular FormulaC19H26ClNO
  • Average mass319.869 Da
  • Monoisotopic mass319.170288 Da
  • ChemSpider ID2924437

More details:

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

2-Furanpropanamine, N-[2-(2-chlorophenyl)ethyl]-α,γ,γ,5-tetramethyl- [ACD/Index Name]
N-[2-(2-Chlorophenyl)ethyl]-4-methyl-4-(5-methyl-2-furyl)-2-pentanamine [ACD/IUPAC Name]
N-[2-(2-Chlorophényl)éthyl]-4-méthyl-4-(5-méthyl-2-furyl)-2-pentanamine [French] [ACD/IUPAC Name]
N-[2-(2-Chlorphenyl)ethyl]-4-methyl-4-(5-methyl-2-furyl)-2-pentanamin [German] [ACD/IUPAC Name]
[2-(2-CHLOROPHENYL)ETHYL][4-METHYL-4-(5-METHYLFURAN-2-YL)PENTAN-2-YL]AMINE
N-[2-(2-CHLOROPHENYL)ETHYL]-4-METHYL-4-(5-METHYLFURAN-2-YL)PENTAN-2-AMINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.4±28.7 °C
Index of Refraction: 1.527
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 8.48
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 10.21
ACD/KOC (pH 7.4): 37.25
Polar Surface Area: 25 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 303.1±3.0 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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-006  (Modified Grain method)
    Subcooled liquid VP: 3.04E-005 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):  0.3652
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -4.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9483  (months      )
   Biowin4 (Primary Survey Model) :   2.9737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0480
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1419
 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):  0.00405 Pa (3.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.026 
       Mackay model           :  0.0559 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.5861 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.041 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.856E+005
      Log Koc:  5.895 

 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 = 4.185 (BCF = 1.53e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2165  hours   (90.22 days)
    Half-Life from Model Lake : 2.377E+004  hours   (990.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0126          1.13         1000       
   Water     2.2             1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

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