ChemSpider 2D Image | 1,2,3,4-Tetrahydro-9-acridinecarboxylic acid | C14H13NO2

1,2,3,4-Tetrahydro-9-acridinecarboxylic acid

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID87484

More details:






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

1,2,3,4-Tetrahydro-9-acridincarbonsäure [German] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-9-acridinecarboxylic acid [ACD/IUPAC Name]
1,2,3,4-tetrahydroacridine-9-carboxylic acid
1,2,3,4-Tetrahydro-acridine-9-carboxylic acid
38186-54-8 [RN]
9-Acridinecarboxylic acid, 1,2,3,4-tetrahydro- [ACD/Index Name]
Acide 1,2,3,4-tétrahydro-9-acridinecarboxylique [French] [ACD/IUPAC Name]
1,2,3,4-TETRAHYDRO-9-ACRIDINECARBOXYLIC ACID DIHYDRATE [ACD/IUPAC Name]
1,2,3,4-tetrahydro-9-acridinecarboxylicacid
1,2,3,4-TETRAHYDRO-9-ACRIDINECARBOXYLICACIDDIHYDRATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00134441 [DBID]
AG-690/32529035 [DBID]
AIDS134156 [DBID]
AIDS-134156 [DBID]
Enamine_001942 [DBID]
NCIOpen2_005704 [DBID]
NSC 91887 [DBID]
NSC631613 [DBID]
NSC91887 [DBID]

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

Density: 1.3±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: 1.671
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.07
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 50 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 176.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-007  (Modified Grain method)
    Subcooled liquid VP: 9.26E-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):  24.24
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.615 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 :   1.31E-011  atm-m3/mole
   Group Method:   5.35E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9256
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3739
   Biowin6 (MITI Non-Linear Model):   0.2920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2363
 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):  0.00123 Pa (9.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0807 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8049 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1862
      Log Koc:  3.270 

 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: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.65E+008  hours   (6.874E+006 days)
    Half-Life from Model Lake :   1.8E+009  hours   (7.499E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       4.37e-005       15.3         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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