ChemSpider 2D Image | (−)-Denopamine | C18H23NO4

(−)-Denopamine

  • Molecular FormulaC18H23NO4
  • Average mass317.379 Da
  • Monoisotopic mass317.162720 Da
  • ChemSpider ID4470601

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(−)-Denopamine
(-)-(R)-1-(4-Hydroxyphenyl)-2-(3,4-dimethoxyphenethylamino)ethanol
(-)-(R)-1-(p-Hydroxyphenyl)-2-((3,4-dimethoxyphenethyl)amino)ethanol
(-)-(R)-α-(((3,4-Dimethoxyphenethyl)amino)methyl)-p-hydroxybenzyl alcohol
(-)-α-(3,4-Dimethoxyphenethylaminomethyl)-4-hydroxy??benzyl??alcohol
(R)-a-[[(3,4-Dimethoxyphenethyl)amino]methyl]-p-hydroxybenzyl Alcohol
(R)-a-[[[2-(3,4-Dimethoxyphenyl)ethyl]amino]methyl]-4-hydroxybenzenemethanol
4-[(1R)-2-[2-(3,4-Dimethoxyphenyl)ethylamino]-1-hydroxy-ethyl]phenol
4-[(1R)-2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-hydroxyethyl]phenol [ACD/IUPAC Name]
4-[(1R)-2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-hydroxyethyl]phenol [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5460 [DBID]
TA 064 [DBID]
V5F60UPD8P [DBID]
D02614 [DBID]
D7815_SIGMA [DBID]
Lopac-D-7815 [DBID]
NCGC00015367-01 [DBID]
nchembio873-comp24 [DBID]
TA-064 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 518.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 267.6±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.43
    Polar Surface Area: 71 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 269.5±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-011  (Modified Grain method)
    Subcooled liquid VP: 4.74E-009 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):  2.365e+004
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12300 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 :   2.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -15.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3433
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5088
   Biowin6 (MITI Non-Linear Model):   0.2876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7190
 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):  6.32E-007 Pa (4.74E-009 mm Hg)
  Log Koa (Koawin est  ): 17.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75 
       Octanol/air (Koa) model:  6.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1340 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3090
      Log Koc:  3.490 

 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 = -0.267 (BCF = 0.5408)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.107E+014  hours   (1.711E+013 days)
    Half-Life from Model Lake :  4.48E+015  hours   (1.867E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       7.16e-009       1.41         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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