ChemSpider 2D Image | (2R)-2-Propyl-1,2,3,4-tetrahydro-9-acridinecarboxylate | C17H18NO2

(2R)-2-Propyl-1,2,3,4-tetrahydro-9-acridinecarboxylate

  • Molecular FormulaC17H18NO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5310997

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Propyl-1,2,3,4-tetrahydro-9-acridincarboxylat [German] [ACD/IUPAC Name]
(2R)-2-Propyl-1,2,3,4-tetrahydro-9-acridinecarboxylate [ACD/IUPAC Name]
(2R)-2-Propyl-1,2,3,4-tétrahydro-9-acridinecarboxylate [French] [ACD/IUPAC Name]
9-Acridinecarboxylic acid, 1,2,3,4-tetrahydro-2-propyl-, ion(1-), (2R)- [ACD/Index Name]

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

ZINC00205016 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.9046
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80521 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 :   3.07E-011  atm-m3/mole
   Group Method:   1.81E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -8.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9055
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3407
   Biowin6 (MITI Non-Linear Model):   0.1696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3682
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 13.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  21.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7310 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+004
      Log Koc:  4.031 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.309E+007  hours   (2.212E+006 days)
    Half-Life from Model Lake : 5.791E+008  hours   (2.413E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000182        11.8         1000       
   Water     7.89            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

Click to predict properties on the Chemicalize site


Advertisement