ChemSpider 2D Image | Anhalamine | C11H15NO3

Anhalamine

  • Molecular FormulaC11H15NO3
  • Average mass209.242 Da
  • Monoisotopic mass209.105194 Da
  • ChemSpider ID62716

More details:



Featured data source



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

1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-8-ISOQUINOLINOL
6,7-Dimethoxy-1,2,3,4-tetrahydro-8-isochinolinol [German] [ACD/IUPAC Name]
6,7-Diméthoxy-1,2,3,4-tétrahydro-8-isoquinoléinol [French] [ACD/IUPAC Name]
6,7-Dimethoxy-1,2,3,4-tetrahydro-8-isoquinolinol [ACD/IUPAC Name]
6,7-Dimethoxy-8-hydroxy-1,2,3,4-tetrahydroisoquinoline
643-60-7 [RN]
8-Isoquinolinol, 1,2,3,4-tetrahydro-6,7-dimethoxy- [ACD/Index Name]
Anhalamine [Wiki]
J4WH1Y00ON
1,2,3,4-TETRAHYDRO-5,6,7-TRIHYDROXYISOQUINOLINE-6,7-DI METHYL ETHER
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1811.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 643607; Active phase: SE-30; Substrate: Gas Chrom P and Chromosorb W; Data type: Normal alkane RI; Authors: Lundstrom, J.; Agurell, S., Gas chromatography of peyote alkaloids. A new peyote alkaloid, J. Chromatogr., 36, 1968, 105-108.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 365.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 174.9±27.9 °C
Index of Refraction: 1.551
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.31
Polar Surface Area: 51 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 178.7±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    MP  (exp database):  187.5 deg C
    Subcooled liquid VP: 6.35E-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):  1.099e+005
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2264e+005 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 :   2.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.182E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -11.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2361
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4950
   Biowin6 (MITI Non-Linear Model):   0.3730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9464
 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):  0.00847 Pa (6.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.3182 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.991 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  905.3
      Log Koc:  2.957 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.559E+009  hours   (1.483E+008 days)
    Half-Life from Model Lake : 3.882E+010  hours   (1.618E+009 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       3.44e-006       0.9          1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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