ChemSpider 2D Image | 4-Iodobenzyl (3s,5s,7s)-1-adamantanecarboxylate | C18H21IO2

4-Iodobenzyl (3s,5s,7s)-1-adamantanecarboxylate

  • Molecular FormulaC18H21IO2
  • Average mass396.263 Da
  • Monoisotopic mass396.058624 Da
  • ChemSpider ID11678277

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3s,5s,7s)-1-Adamantanecarboxylate de 4-iodobenzyle [French] [ACD/IUPAC Name]
4-Iodbenzyl-(3s,5s,7s)-1-adamantancarboxylat [German] [ACD/IUPAC Name]
4-Iodobenzyl (3s,5s,7s)-1-adamantanecarboxylate [ACD/IUPAC Name]
4-Iodobenzyl (3s,5s,7s)-adamantane-1-carboxylate
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, (4-iodophenyl)methyl ester [ACD/Index Name]
4-iodobenzyl (3s,5s,7s)-tricyclo[3.3.1.13,7]decane-1-carboxylate
900592-42-9 [RN]
Adamantane-1-carboxylic acid 4-iodo-benzyl ester

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

Density: 1.6±0.1 g/cm3
Boiling Point: 421.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.7±21.8 °C
Index of Refraction: 1.629
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7496.40
ACD/KOC (pH 5.5): 20663.81
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7496.40
ACD/KOC (pH 7.4): 20663.81
Polar Surface Area: 26 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 254.6±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-007  (Modified Grain method)
    Subcooled liquid VP: 9.11E-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):  0.01307
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.134E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -3.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2095
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2066  (months      )
   Biowin4 (Primary Survey Model) :   3.2245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3066
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3171
 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):  0.00121 Pa (9.11E-006 mm Hg)
  Log Koa (Koawin est  ): 10.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00247 
       Octanol/air (Koa) model:  0.00348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0819 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4034 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.008E+004
      Log Koc:  4.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.833E-002  L/mol-sec
  Kb Half-Life at pH 8:     209.306  days   
  Kb Half-Life at pH 7:       5.730  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.163 (BCF = 1.454e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      325.8  hours   (13.57 days)
    Half-Life from Model Lake :       3721  hours   (155 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.106           11.5         1000       
   Water     2.21            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 4.23e+003 hr

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