ChemSpider 2D Image | MFCD03605268 | C21H17Cl2NO2

MFCD03605268

  • Molecular FormulaC21H17Cl2NO2
  • Average mass386.271 Da
  • Monoisotopic mass385.063629 Da
  • ChemSpider ID1811432

More details:

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

1,2,3,4-Tétrahydro-9-acridinecarboxylate de 2,4-dichlorobenzyle [French] [ACD/IUPAC Name]
2,4-Dichlorbenzyl-1,2,3,4-tetrahydro-9-acridincarboxylat [German] [ACD/IUPAC Name]
2,4-Dichlorobenzyl 1,2,3,4-tetrahydro-9-acridinecarboxylate [ACD/IUPAC Name]
728929-60-0 [RN]
9-Acridinecarboxylic acid, 1,2,3,4-tetrahydro-, (2,4-dichlorophenyl)methyl ester [ACD/Index Name]
MFCD03605268
2,4-Dichlorobenzyl 1,2,3,4-tetrahydroacridine-9-carboxylate

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

ZINC03311360 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 561.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.3±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75693.63
ACD/KOC (pH 5.5): 107796.63
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 76549.55
ACD/KOC (pH 7.4): 109015.55
Polar Surface Area: 39 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 286.1±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-010  (Modified Grain method)
    Subcooled liquid VP: 5.99E-008 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):  0.004414
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090279 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-010  atm-m3/mole
   Group Method:   1.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.291E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -8.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4823
   Biowin2 (Non-Linear Model)     :   0.2186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9229  (months      )
   Biowin4 (Primary Survey Model) :   3.0516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1511
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9556
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2857 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.073E+006
      Log Koc:  6.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.643 (BCF = 4.396e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.782E+007  hours   (2.409E+006 days)
    Half-Life from Model Lake : 6.308E+008  hours   (2.628E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00093         14.9         1000       
   Water     1.32            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 6.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement