ChemSpider 2D Image | 1-Methyl-3,4-dihydro-6,7-isoquinolinediol | C10H11NO2

1-Methyl-3,4-dihydro-6,7-isoquinolinediol

  • Molecular FormulaC10H11NO2
  • Average mass177.200 Da
  • Monoisotopic mass177.078979 Da
  • ChemSpider ID17960720

More details:

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

1-Methyl-3,4-dihydro-6,7-isochinolindiol [German] [ACD/IUPAC Name]
1-Méthyl-3,4-dihydro-6,7-isoquinoléinediol [French] [ACD/IUPAC Name]
1-Methyl-3,4-dihydro-6,7-isoquinolinediol [ACD/IUPAC Name]
1-methyl-3,4-dihydroisoquinoline-6,7-diol
3,4-Dihydro-1-methyl-6,7-Isoquinolinediol
4602-81-7 [RN]
6,7-Isoquinolinediol, 3,4-dihydro-1-methyl- [ACD/Index Name]
1,2-Dehydrosalsolinol
1-Methyl-3,4-dihydro-isoquinoline-6,7-diol
1-Methyl-6,7-dihydroxy-3,4-dihydroisoquinolines
More...

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 364.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 229.8±17.1 °C
Index of Refraction: 1.632
Molar Refractivity: 48.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 23.03
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.58
ACD/KOC (pH 7.4): 153.85
Polar Surface Area: 53 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 134.9±7.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-006  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  207.4
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1800 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 :   2.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.576E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9495
   Biowin2 (Non-Linear Model)     :   0.9472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8455  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.2242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4853
 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):  0.00595 Pa (4.46E-005 mm Hg)
  Log Koa (Koawin est  ): 13.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  7.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1392 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8134
      Log Koc:  3.910 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+008  hours   (1.185E+007 days)
    Half-Life from Model Lake : 3.103E+009  hours   (1.293E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       4.86e-005       3.61         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.76            3.24e+003    0          
     Persistence Time: 785 hr

Click to predict properties on the Chemicalize site


Advertisement