ChemSpider 2D Image | 3,4-Dihydro-2(1H)-isoquinolinecarboxylic acid | C10H11NO2

3,4-Dihydro-2(1H)-isoquinolinecarboxylic acid

  • Molecular FormulaC10H11NO2
  • Average mass177.200 Da
  • Monoisotopic mass177.078979 Da
  • ChemSpider ID8417352

More details:

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

2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-2(1H)-isochinolincarbonsäure [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3,4-dihydroisoquinoline-2(1H)-carboxylic acid
Acide 3,4-dihydro-2(1H)-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
551962-90-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 348.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 164.3±30.7 °C
Index of Refraction: 1.605
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 139.6±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000598 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):  2.202e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6863e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.085E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.7445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1262
   Biowin6 (MITI Non-Linear Model):   0.1070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2052
 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):  0.0797 Pa (0.000598 mm Hg)
  Log Koa (Koawin est  ): 9.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  0.00223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8928 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.83
      Log Koc:  1.958 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.331E+007  hours   (1.388E+006 days)
    Half-Life from Model Lake : 3.633E+008  hours   (1.514E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000306        9.91         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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