ChemSpider 2D Image | N-Benzyl-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine | C24H35NO

N-Benzyl-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine

  • Molecular FormulaC24H35NO
  • Average mass353.541 Da
  • Monoisotopic mass353.271851 Da
  • ChemSpider ID3111915

More details:

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

Benzenepropanamine, γ-(3-methylbutyl)-4-(1-methylethoxy)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamin [German] [ACD/IUPAC Name]
N-Benzyl-3-(4-isopropoxyphenyl)-6-methyl-1-heptanamine [ACD/IUPAC Name]
N-Benzyl-3-(4-isopropoxyphényl)-6-méthyl-1-heptanamine [French] [ACD/IUPAC Name]
(3R)-N-benzyl-6-methyl-3-[4-(propan-2-yloxy)phenyl]heptan-1-amine
(3S)-N-benzyl-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
(3S)-N-benzyl-6-methyl-3-[4-(propan-2-yloxy)phenyl]heptan-1-amine
849025-96-3 [RN]
AC1MYUJ4
AGN-PC-0KBIQG
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 466.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 209.8±16.2 °C
    Index of Refraction: 1.525
    Molar Refractivity: 112.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 23.52
    ACD/KOC (pH 5.5): 45.09
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 190.31
    ACD/KOC (pH 7.4): 364.78
    Polar Surface Area: 21 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 365.8±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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.02258
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0085697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -5.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0477
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0047
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0840
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1561 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.515E+006
      Log Koc:  6.401 

 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 = 4.093 (BCF = 1.239e+004)
       log Kow used: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+004  hours   (558.8 days)
    Half-Life from Model Lake : 1.465E+005  hours   (6102 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0261          1.9          1000       
   Water     1.95            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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