ChemSpider 2D Image | 3-(2-Furyl)-N-(4-isopropoxybenzyl)-6-methyl-1-heptanamine | C22H33NO2

3-(2-Furyl)-N-(4-isopropoxybenzyl)-6-methyl-1-heptanamine

  • Molecular FormulaC22H33NO2
  • Average mass343.503 Da
  • Monoisotopic mass343.251129 Da
  • ChemSpider ID4146356

More details:

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

2-Furanpropanamine, γ-(3-methylbutyl)-N-[[4-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
3-(2-Furyl)-N-(4-isopropoxybenzyl)-6-methyl-1-heptanamin [German] [ACD/IUPAC Name]
3-(2-Furyl)-N-(4-isopropoxybenzyl)-6-methyl-1-heptanamine [ACD/IUPAC Name]
3-(2-Furyl)-N-(4-isopropoxybenzyl)-6-méthyl-1-heptanamine [French] [ACD/IUPAC Name]
[3-(FURAN-2-YL)-6-METHYLHEPTYL]({[4-(PROPAN-2-YLOXY)PHENYL]METHYL})AMINE
[3-(FURAN-2-YL)-6-METHYLHEPTYL][(4-ISOPROPOXYPHENYL)METHYL]AMINE
3-(furan-2-yl)-6-methyl-N-[(4-propan-2-yloxyphenyl)methyl]heptan-1-amine
864752-90-9 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 427.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.4±25.9 °C
    Index of Refraction: 1.511
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 11.67
    ACD/KOC (pH 5.5): 27.03
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 65.48
    ACD/KOC (pH 7.4): 151.68
    Polar Surface Area: 34 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 348.6±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-007  (Modified Grain method)
    Subcooled liquid VP: 7.23E-006 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):  0.08965
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -5.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9244
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1114
 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):  0.000964 Pa (7.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00311 
       Octanol/air (Koa) model:  0.569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.7173 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.364E+006
      Log Koc:  6.135 

 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 = 4.608 (BCF = 4.051e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+004  hours   (551.5 days)
    Half-Life from Model Lake : 1.445E+005  hours   (6022 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0168          1.13         1000       
   Water     2.2             900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


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