ChemSpider 2D Image | 2-[3-(Isopropylamino)-1-phenylpropyl]-4-methylphenol | C19H25NO

2-[3-(Isopropylamino)-1-phenylpropyl]-4-methylphenol

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID8032717

More details:

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

2-[3-(Isopropylamino)-1-phenylpropyl]-4-methylphenol [ACD/IUPAC Name]
2-[3-(Isopropylamino)-1-phenylpropyl]-4-methylphenol [German] [ACD/IUPAC Name]
2-[3-(Isopropylamino)-1-phénylpropyl]-4-méthylphénol [French] [ACD/IUPAC Name]
Phenol, 4-methyl-2-[3-[(1-methylethyl)amino]-1-phenylpropyl]- [ACD/Index Name]
(±)-DESISOPROPYL TOLTERODINE
1346600-20-1 [RN]
480432-14-2 [RN]
4-Methyl-2-[(1RS)-3-[(1-methylethyl)amino]-1-phenylpropyl]phenol ((RS)-Desisopropyltolterodine)
4-methyl-2-[1-phenyl-3-(propan-2-ylamino)propyl]phenol
4-Methyl-2-[3-[(1-methylethyl)amino]-1-phenylpropyl]phenol
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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: 426.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 96.2±19.4 °C
    Index of Refraction: 1.558
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.18
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 7.26
    Polar Surface Area: 32 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 276.0±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  68.35
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.77 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 :   3.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -8.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1197
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1129
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1773
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  6.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.9250 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.399E+005
      Log Koc:  5.732 

 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 = 2.851 (BCF = 709.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.547E+007  hours   (1.061E+006 days)
    Half-Life from Model Lake : 2.778E+008  hours   (1.158E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00036         1.71         1000       
   Water     9.72            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  9.36            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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