ChemSpider 2D Image | 2-Methyl-1,2,3,4-tetrahydro-6-isoquinolinol | C10H13NO

2-Methyl-1,2,3,4-tetrahydro-6-isoquinolinol

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID24644

More details:

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

14097-39-3 [RN]
2-Methyl-1,2,3,4-tetrahydro-6-isochinolinol [German] [ACD/IUPAC Name]
2-Méthyl-1,2,3,4-tétrahydro-6-isoquinoléinol [French] [ACD/IUPAC Name]
2-Methyl-1,2,3,4-tetrahydro-6-isoquinolinol [ACD/IUPAC Name]
2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
6-Isoquinolinol, 1,2,3,4-tetrahydro-2-methyl- [ACD/Index Name]
(3-Phenoxyphenyl)methanol [ACD/IUPAC Name]
[14097-39-3] [RN]
1,2,3,4-Tetrahydro-2-methyl-6-isoquinolinol
2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol (en)
More...

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

BRN 0004403 [DBID]
CCRIS 4693 [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: 286.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 146.7±26.0 °C
Index of Refraction: 1.581
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 18.44
Polar Surface Area: 23 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 145.7±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000201 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):  3523
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8412.5 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 :   7.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -6.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6233
   Biowin2 (Non-Linear Model)     :   0.3979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3810
   Biowin6 (MITI Non-Linear Model):   0.2302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7662
 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):  0.0268 Pa (0.000201 mm Hg)
  Log Koa (Koawin est  ): 7.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  2.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00403 
       Mackay model           :  0.00888 
       Octanol/air (Koa) model:  0.00193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.6739 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.277 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): 0.00645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.5
      Log Koc:  1.574 

 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 = 0.448 (BCF = 2.807)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.752E+004  hours   (4063 days)
    Half-Life from Model Lake : 1.064E+006  hours   (4.433E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0307          0.673        1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.096           8.1e+003     0          
     Persistence Time: 811 hr

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