ChemSpider 2D Image | pronetalol | C15H19NO

pronetalol

  • Molecular FormulaC15H19NO
  • Average mass229.318 Da
  • Monoisotopic mass229.146667 Da
  • ChemSpider ID4761

More details:






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

[2-Hydroxy-2-(2-naphthyl)ethyl]isopropylamine
1-(2'-Naphthyl)-2-isopropylaminoethanol
1-(naphthalen-2-yl)-2-(propan-2-ylamino)ethanol
1580
2-(Isopropylamino)-1-(2-naphthyl)ethanol [ACD/IUPAC Name]
2-(Isopropylamino)-1-(2-naphthyl)ethanol [German] [ACD/IUPAC Name]
2-(Isopropylamino)-1-(2-naphtyl)éthanol [French] [ACD/IUPAC Name]
2-Isopropylamino-1-(2-naphthyl)ethanol
2-Naphthalenemethanol, α-[[(1-methylethyl)amino]methyl]- [ACD/Index Name]
51-02-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AY 6204 [DBID]
ICI 38174 [DBID]
84VYU3HU9M [DBID]
C11707 [DBID]
DivK1c_000930 [DBID]
KBio1_000930 [DBID]
KBio2_001932 [DBID]
KBio2_004500 [DBID]
KBio2_007068 [DBID]
KBio3_001797 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 322.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 84.3±9.3 °C
Index of Refraction: 1.596
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 10.59
Polar Surface Area: 32 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 213.3±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) =  2.35
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-007  (Modified Grain method)
    MP  (exp database):  108 deg C
    Subcooled liquid VP: 2.23E-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):  857
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3314.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9509
   Biowin2 (Non-Linear Model)     :   0.8787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8768  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2717
   Biowin6 (MITI Non-Linear Model):   0.1298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2122
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7976 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1574
      Log Koc:  3.197 

 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 = 0.960 (BCF = 9.12)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.916E+007  hours   (3.298E+006 days)
    Half-Life from Model Lake : 8.636E+008  hours   (3.598E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000268        1.69         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.282           3.24e+003    0          
     Persistence Time: 773 hr




                    

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