ChemSpider 2D Image | 1-({[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}amino)-3-phenoxy-2-propanol | C23H31NO4

1-({[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}amino)-3-phenoxy-2-propanol

  • Molecular FormulaC23H31NO4
  • Average mass385.496 Da
  • Monoisotopic mass385.225311 Da
  • ChemSpider ID2138442

More details:

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

1-({[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}amino)-3-phenoxy-2-propanol [ACD/IUPAC Name]
1-({[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}amino)-3-phenoxy-2-propanol [German] [ACD/IUPAC Name]
1-({[1-(3,4-Diméthoxyphényl)cyclopentyl]méthyl}amino)-3-phénoxy-2-propanol [French] [ACD/IUPAC Name]
1-({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)-3-phenoxypropan-2-ol
1-{[1-(3,4-Dimethoxy-phenyl)-cyclopentylmethyl]-amino}-3-phenoxy-propan-2-ol
2-Propanol, 1-[[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]amino]-3-phenoxy- [ACD/Index Name]
1-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-3-phenoxypropan-2-ol
112166-00-4 [RN]

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

BAS 00385838 [DBID]
BIM-0019041.P001 [DBID]
CBMicro_018997 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 554.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 289.1±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.60
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 6.61
    ACD/KOC (pH 7.4): 41.19
    Polar Surface Area: 60 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 345.0±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-012  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  18.81
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-015  atm-m3/mole
   Group Method:   4.06E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2165
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1672  (months      )
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6560
   Biowin6 (MITI Non-Linear Model):   0.4056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0736
 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):  6.28E-008 Pa (4.71E-010 mm Hg)
  Log Koa (Koawin est  ): 16.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.8 
       Octanol/air (Koa) model:  1.87E+004 
   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 = 169.5499 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.845E+004
      Log Koc:  4.835 

 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 = 1.634 (BCF = 43.02)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.831E+010  hours   (1.18E+009 days)
    Half-Life from Model Lake : 3.089E+011  hours   (1.287E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000484        1.51         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.9             1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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