ChemSpider 2D Image | N-[4-(Cyclopentyloxy)-3-ethoxybenzyl]-2-methyl-1-propanamine | C18H29NO2

N-[4-(Cyclopentyloxy)-3-ethoxybenzyl]-2-methyl-1-propanamine

  • Molecular FormulaC18H29NO2
  • Average mass291.428 Da
  • Monoisotopic mass291.219818 Da
  • ChemSpider ID728985

More details:

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

Benzenemethanamine, 4-(cyclopentyloxy)-3-ethoxy-N-(2-methylpropyl)- [ACD/Index Name]
N-[4-(Cyclopentyloxy)-3-ethoxybenzyl]-2-methyl-1-propanamin [German] [ACD/IUPAC Name]
N-[4-(Cyclopentyloxy)-3-ethoxybenzyl]-2-methyl-1-propanamine [ACD/IUPAC Name]
N-[4-(Cyclopentyloxy)-3-éthoxybenzyl]-2-méthyl-1-propanamine [French] [ACD/IUPAC Name]
(4-Cyclopentyloxy-3-ethoxy-benzyl)-isobutyl-amine
{[4-(CYCLOPENTYLOXY)-3-ETHOXYPHENYL]METHYL}(2-METHYLPROPYL)AMINE
866768-18-5 [RN]
AC1LHA0Q
AGN-PC-0JWR74
AKOS005373604
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42888394 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 389.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 171.2±13.2 °C
    Index of Refraction: 1.516
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.44
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 7.97
    ACD/KOC (pH 7.4): 43.58
    Polar Surface Area: 30 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 290.2±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-006  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  10.12
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -6.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0265
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3786
   Biowin6 (MITI Non-Linear Model):   0.1602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2826
 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):  0.00633 Pa (4.75E-005 mm Hg)
  Log Koa (Koawin est  ): 10.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000474 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.5612 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.198E+004
      Log Koc:  4.505 

 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 = 3.034 (BCF = 1082)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.998E+004  hours   (2082 days)
    Half-Life from Model Lake : 5.454E+005  hours   (2.272E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0405          1.68         1000       
   Water     11.7            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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