ChemSpider 2D Image | (+/-)-Metanephrine | C10H15NO3


  • Molecular FormulaC10H15NO3
  • Average mass197.231 Da
  • Monoisotopic mass197.105194 Da
  • ChemSpider ID19844

More details:

Featured data source

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

4-[1-Hydroxy-2-(methylamino)ethyl]-2-methoxyphenol [ACD/IUPAC Name]
4-[1-Hydroxy-2-(methylamino)ethyl]-2-methoxyphenol [German] [ACD/IUPAC Name]
4-[1-Hydroxy-2-(méthylamino)éthyl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
5001-33-2 [RN]
a-(Methylaminomethyl)vanillyl Alcohol

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

C05588 [DBID]
Prestwick0_000122 [DBID]
Prestwick1_000122 [DBID]
SPBio_002103 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 182.9±27.9 °C
Index of Refraction: 1.557
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -3.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 168.3±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) =  -0.39
    Log Kow (Exper. database match) =  -0.64
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-007  (Modified Grain method)
    MP  (exp database):  175 dec deg C
    Subcooled liquid VP: 1.52E-005 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):  1e+006
       log Kow used: -0.64 (expkow database)
       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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (exp database)
  Log Kaw used:  -13.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2139
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9460  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6444
   Biowin6 (MITI Non-Linear Model):   0.6115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0185
 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):  0.00203 Pa (1.52E-005 mm Hg)
  Log Koa (Koawin est  ): 13.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00148 
       Octanol/air (Koa) model:  3.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0508 
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5322 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.51
      Log Koc:  1.767 

 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: -0.64 (expkow database)

 Volatilization from Water:
    Henry LC:  4.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.051E+012  hours   (8.544E+010 days)
    Half-Life from Model Lake : 2.237E+013  hours   (9.321E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.23e-008       2.15         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr


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