ChemSpider 2D Image | 4-hydroxy-3-methoxyamphetamine | C10H15NO2

4-hydroxy-3-methoxyamphetamine

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID170725

More details:

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

(±)-3-0-methyl-?-methyldopamine
13026-44-3 [RN]
3-0-METHYL-α-METHYLDOPAMINE, (R)-
3-0-METHYL-α-METHYLDOPAMINE, (S)-
4-(2-Aminopropyl)-2-methoxyphenol [ACD/IUPAC Name]
4-(2-Aminopropyl)-2-methoxyphenol [German] [ACD/IUPAC Name]
4-(2-Aminopropyl)-2-méthoxyphénol [French] [ACD/IUPAC Name]
4-hydroxy-3-methoxyamphetamine
Phenol, 4-(2-aminopropyl)-2-methoxy- [ACD/Index Name]
13062-61-8 [RN]
More...

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

UNII:UW5V6G007J [DBID]
UW5V6G007J [DBID]
BRN 2804928 [DBID]
NCI60_001388 [DBID]
NSC172191 [DBID]
Q2O0DLD977 [DBID]
V193Z4145L [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 310.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 141.8±23.7 °C
Index of Refraction: 1.548
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 165.2±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000185  (Modified Grain method)
    Subcooled liquid VP: 0.000744 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):  6.359e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98470 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 :   6.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.938E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -9.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1175
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3848
   Biowin6 (MITI Non-Linear Model):   0.2680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5390
 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):  0.0992 Pa (0.000744 mm Hg)
  Log Koa (Koawin est  ): 10.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-005 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2631 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1305
      Log Koc:  3.116 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+008  hours   (4.946E+006 days)
    Half-Life from Model Lake : 1.295E+009  hours   (5.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.44e-005       3.12         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement