ChemSpider 2D Image | (6-Chloro-4H-1,3-benzodioxin-8-yl)methyl [(5R,7S)-3-hydroxyadamantan-1-yl]acetate | C21H25ClO5

(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl [(5R,7S)-3-hydroxyadamantan-1-yl]acetate

  • Molecular FormulaC21H25ClO5
  • Average mass392.873 Da
  • Monoisotopic mass392.139038 Da
  • ChemSpider ID7417125

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(6-Chlor-4H-1,3-benzodioxin-8-yl)methyl-[(5R,7S)-3-hydroxyadamantan-1-yl]acetat [German] [ACD/IUPAC Name]
(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl [(5R,7S)-3-hydroxyadamantan-1-yl]acetate [ACD/IUPAC Name]
[(5R,7S)-3-Hydroxyadamantan-1-yl]acétate de (6-chloro-4H-1,3-benzodioxin-8-yl)méthyle [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy-, (6-chloro-4H-1,3-benzodioxin-8-yl)methyl ester, (5R,7S)- [ACD/Index Name]

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

ZINC07999514 [DBID]
ZINC07999515 [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: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.3±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.62
ACD/KOC (pH 5.5): 1564.10
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.62
ACD/KOC (pH 7.4): 1564.10
Polar Surface Area: 65 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 285.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.22E-009 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):  4.974
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0315
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7713  (months      )
   Biowin4 (Primary Survey Model) :   3.1036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4150
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1954
 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):  6.96E-007 Pa (5.22E-009 mm Hg)
  Log Koa (Koawin est  ): 15.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31 
       Octanol/air (Koa) model:  483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6622 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  473.8
      Log Koc:  2.676 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.281E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.715  years  
  Kb Half-Life at pH 7:      17.147  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.309 (BCF = 203.7)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+010  hours   (4.794E+008 days)
    Half-Life from Model Lake : 1.255E+011  hours   (5.229E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.000103        7.2          1000       
   Water     8.61            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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