ChemSpider 2D Image | metiprenaline | C12H19NO3

metiprenaline

  • Molecular FormulaC12H19NO3
  • Average mass225.284 Da
  • Monoisotopic mass225.136490 Da
  • ChemSpider ID62174

More details:






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

1212-03-9 [RN]
1WBF92D66N
2971
4-[1-Hydroxy-2-(isopropylamino)ethyl]-2-methoxyphenol [ACD/IUPAC Name]
4-[1-Hydroxy-2-(isopropylamino)ethyl]-2-methoxyphenol [German] [ACD/IUPAC Name]
4-[1-Hydroxy-2-(isopropylamino)éthyl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
4-Hydroxy-3-methoxy-a-(((1-methylethyl)amino)methyl)benzenemethanol
a-((Isopropylamino)methyl)vanillyl Alcohol
Benzenemethanol, 4-hydroxy-3-methoxy-α-[[(1-methylethyl)amino]methyl]- [ACD/Index Name]
metiprenaline [INN]
More...

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

BRN 2807787 [DBID]
Egyt 402 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 392.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 191.4±27.9 °C
Index of Refraction: 1.541
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 201.6±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-007  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  1.185e+005
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -13.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2006
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8840  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5107
   Biowin6 (MITI Non-Linear Model):   0.3925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7731
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000677 Pa (5.08E-006 mm Hg)
  Log Koa (Koawin est  ): 14.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00443 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6440 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.8
      Log Koc:  2.222 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+012  hours   (5.179E+010 days)
    Half-Life from Model Lake : 1.356E+013  hours   (5.65E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.93e-008       1.88         1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr




                    

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