ChemSpider 2D Image | 2-Methyl-1,2,3,4-tetrahydro-9-acridinecarboxylic acid | C15H15NO2

2-Methyl-1,2,3,4-tetrahydro-9-acridinecarboxylic acid

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID2052376

More details:

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

2-Methyl-1,2,3,4-tetrahydro-9-acridincarbonsäure [German] [ACD/IUPAC Name]
2-Methyl-1,2,3,4-tetrahydro-9-acridinecarboxylic acid [ACD/IUPAC Name]
9-Acridinecarboxylic acid, 1,2,3,4-tetrahydro-2-methyl- [ACD/Index Name]
Acide 2-méthyl-1,2,3,4-tétrahydro-9-acridinecarboxylique [French] [ACD/IUPAC Name]
[247571-77-3] [RN]
1,2,3,4-Tetrahydro-2-methyl-9-acridinecarboxylic acid
247571-77-3 [RN]
2-Methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
2-Methyl-1,2,3,4-tetrahydro-acridine-9-carboxylic acid
2-methyl-1,2,3,4-tetrahydroacridinium-9-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01094822 [DBID]
MFCD01542218 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 208.4±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 11.35
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.24
Polar Surface Area: 50 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 196.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 5.84E-006 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):  8.948
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5542 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 :   1.74E-011  atm-m3/mole
   Group Method:   9.09E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.558E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9189
   Biowin2 (Non-Linear Model)     :   0.9593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3253
   Biowin6 (MITI Non-Linear Model):   0.1628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3162
 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):  0.000779 Pa (5.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4941 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3016
      Log Koc:  3.479 

 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: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.001E+008  hours   (4.169E+006 days)
    Half-Life from Model Lake : 1.091E+009  hours   (4.548E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       7.68e-005       13.9         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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