ChemSpider 2D Image | 2-{3-[{[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}(methyl)amino]-1-phenylpropyl}phenol | C30H37NO3

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

  • Molecular FormulaC30H37NO3
  • Average mass459.620 Da
  • Monoisotopic mass459.277344 Da
  • ChemSpider ID3163348

More details:

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

2-{3-[{[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}(methyl)amino]-1-phenylpropyl}phenol [German] [ACD/IUPAC Name]
2-{3-[{[1-(3,4-Dimethoxyphenyl)cyclopentyl]methyl}(methyl)amino]-1-phenylpropyl}phenol [ACD/IUPAC Name]
2-{3-[{[1-(3,4-Diméthoxyphényl)cyclopentyl]méthyl}(méthyl)amino]-1-phénylpropyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2-[3-[[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]methylamino]-1-phenylpropyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 29.58
ACD/KOC (pH 5.5): 54.53
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 419.60
ACD/KOC (pH 7.4): 773.51
Polar Surface Area: 42 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 416.7±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.08987
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.5786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6038  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7854
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 18.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  1.44E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.5605 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.877E+007
      Log Koc:  7.769 

 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 = 4.481 (BCF = 3.03e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.604E+010  hours   (2.335E+009 days)
    Half-Life from Model Lake : 6.113E+011  hours   (2.547E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.000269        1.4          1000       
   Water     0.728           4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  45.5            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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