ChemSpider 2D Image | 7-Methyl-1,2,3,4-tetrahydro-9-acridinecarboxylic acid | C15H15NO2

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

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID658379

More details:






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

7-Methyl-1,2,3,4-tetrahydro-9-acridincarbonsäure [German] [ACD/IUPAC Name]
7-Methyl-1,2,3,4-tetrahydro-9-acridinecarboxylic acid [ACD/IUPAC Name]
7-Methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
9-Acridinecarboxylic acid, 1,2,3,4-tetrahydro-7-methyl- [ACD/Index Name]
Acide 7-méthyl-1,2,3,4-tétrahydro-9-acridinecarboxylique [French] [ACD/IUPAC Name]
[345621-27-4]
2-methyl-5,6,7,8-tetrahydroacridine-9-carboxylic acid
345621-27-4 [RN]
7-Methyl-1,2,3,4-tetrahydro-acridine-9-carboxylic
7-Methyl-1,2,3,4-tetrahydro-acridine-9-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02538199 [DBID]
EU-0016450 [DBID]
MFCD00681031 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 216.1±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 14.31
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.43
Polar Surface Area: 50 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 192.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-007  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  6.933
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.429 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 :   1.45E-011  atm-m3/mole
   Group Method:   5.73E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9735
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3654
   Biowin6 (MITI Non-Linear Model):   0.2490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0400
 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):  0.000644 Pa (4.83E-006 mm Hg)
  Log Koa (Koawin est  ): 13.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00466 
       Octanol/air (Koa) model:  6.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7461 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.587E+008  hours   (6.613E+006 days)
    Half-Life from Model Lake : 1.731E+009  hours   (7.214E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       4.96e-005       9.97         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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