ChemSpider 2D Image | PNU-200579 | C22H29NO3

PNU-200579

  • Molecular FormulaC22H29NO3
  • Average mass355.471 Da
  • Monoisotopic mass355.214752 Da
  • ChemSpider ID8265098

More details:

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

1076199-77-3 [RN]
3-[3-(Diisopropylamino)-1-phenylpropyl]-4-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-[3-(Diisopropylamino)-1-phenylpropyl]-4-hydroxybenzoic acid [ACD/IUPAC Name]
3-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzoic acid
5-Carboxy Tolterodine Formate
Acide 3-[3-(diisopropylamino)-1-phénylpropyl]-4-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxy- [ACD/Index Name]
PNU-200579
1189681-84-2 [RN]
194482-44-5 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 512.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 263.5±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 11.20
    ACD/KOC (pH 5.5): 37.62
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 11.58
    ACD/KOC (pH 7.4): 38.88
    Polar Surface Area: 61 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 320.6±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  1.03
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -12.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.8093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0661
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1171
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 18.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  2.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3721 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.106E+005
      Log Koc:  5.044 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.044E+011  hours   (1.685E+010 days)
    Half-Life from Model Lake : 4.411E+012  hours   (1.838E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.84e-006       1.87         1000       
   Water     7.79            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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