ChemSpider 2D Image | 1,2,3,4-Tetrahydro-6-isoquinolinol | C9H11NO

1,2,3,4-Tetrahydro-6-isoquinolinol

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID24872

More details:






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

1,2,3,4-Tetrahydro-6-isochinolinol [German] [ACD/IUPAC Name]
1,2,3,4-Tétrahydro-6-isoquinoléinol [French] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-6-isoquinolinol [ACD/IUPAC Name]
1,2,3,4-Tetrahydroisochinolin-6-ol
1,2,3,4-Tetrahydroisoquinolin-6-ol
14446-24-3 [RN]
6-Hydroxy-1,2,3,4-tetrahydroisoquinoline
6-Isoquinolinol, 1,2,3,4-tetrahydro- [ACD/Index Name]
T66 CMT&J HQ [WLN]
[14446-24-3]
More...

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

BRN 0127578 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 169.5±18.5 °C
Index of Refraction: 1.582
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 130.7±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  6172
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23909 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -6.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9891
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5405
   Biowin6 (MITI Non-Linear Model):   0.4337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5655
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  3.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.00262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.4091 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.635 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.82
      Log Koc:  1.489 

 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 = 0.286 (BCF = 1.931)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.049E+005  hours   (8538 days)
    Half-Life from Model Lake : 2.235E+006  hours   (9.314E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0404          0.681        1000       
   Water     35.9            360          1000       
   Soil      64              720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 480 hr




                    

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