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ChemSpider 2D Image | (2S,4S)-4-Methoxy-2-methyl-1,2,3,4-tetrahydro-8-quinolinecarboxylic acid | C12H15NO3

(2S,4S)-4-Methoxy-2-methyl-1,2,3,4-tetrahydro-8-quinolinecarboxylic acid

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID8641491
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,4S)-4-Methoxy-2-methyl-1,2,3,4-tetrahydro-8-chinolincarbonsäure [German] [ACD/IUPAC Name]
(2S,4S)-4-Methoxy-2-methyl-1,2,3,4-tetrahydro-8-quinolinecarboxylic acid [ACD/IUPAC Name]
8-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-4-methoxy-2-methyl-, (2S,4S)- [ACD/Index Name]
Acide (2S,4S)-4-méthoxy-2-méthyl-1,2,3,4-tétrahydro-8-quinoléinecarboxylique [French] [ACD/IUPAC Name]
helquinoline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 356.4±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: 169.4±27.9 °C
Index of Refraction: 1.579
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 4.52
ACD/KOC (pH 5.5): 47.18
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 59 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 178.8±5.0 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  89.27
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2380
   Biowin2 (Non-Linear Model)     :   0.0453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3225
   Biowin6 (MITI Non-Linear Model):   0.1211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0737
 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):  0.00621 Pa (4.66E-005 mm Hg)
  Log Koa (Koawin est  ): 13.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000483 
       Octanol/air (Koa) model:  7.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6847 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+009  hours   (4.294E+007 days)
    Half-Life from Model Lake : 1.124E+010  hours   (4.685E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       6.6e-006        4.38         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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