ChemSpider 2D Image | Tropyl 3,5-dichlorobenzoate | C15H17Cl2NO2

Tropyl 3,5-dichlorobenzoate

  • Molecular FormulaC15H17Cl2NO2
  • Average mass314.207 Da
  • Monoisotopic mass313.063629 Da
  • ChemSpider ID10498629
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dichlorobenzoate [ACD/IUPAC Name]
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-3,5-dichlorbenzoat [German] [ACD/IUPAC Name]
1aH,5aH-Tropan-3a-yl 3,5-dichlorobenzoate
3,5-Dichlorobenzoate de (3-endo)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dichloro-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester (9CI)
Benzoic acid, 3,5-dichloro-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]
endo-8-Methyl-8-azabicyclo(3.2.1)oct-3-yl 3,5-dichlorobenzoate
Tropyl 3,5-dichlorobenzoate
3-TROPANYL-3,5-DICHLOROBENZOATE
40796-97-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MDL 72222 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.6±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.60
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 17.43
Polar Surface Area: 30 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 233.8±5.0 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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 4.22E-005 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):  40.28
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -6.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2020
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9770  (months      )
   Biowin4 (Primary Survey Model) :   3.0047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1899
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5990
 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):  0.00563 Pa (4.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000533 
       Octanol/air (Koa) model:  0.00774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0189 
       Mackay model           :  0.0409 
       Octanol/air (Koa) model:  0.383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9409 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.015E+004
      Log Koc:  4.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.434E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.361  days   
  Kb Half-Life at pH 7:     233.605  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.373 (BCF = 236.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+005  hours   (5705 days)
    Half-Life from Model Lake : 1.494E+006  hours   (6.224E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0281          4.94         1000       
   Water     9.56            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  2.8             1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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