ChemSpider 2D Image | (2R)-1-(Adamantan-1-yl)-1-oxo-2-propanyl (5,6-dimethyl-1-benzofuran-3-yl)acetate | C25H30O4

(2R)-1-(Adamantan-1-yl)-1-oxo-2-propanyl (5,6-dimethyl-1-benzofuran-3-yl)acetate

  • Molecular FormulaC25H30O4
  • Average mass394.503 Da
  • Monoisotopic mass394.214417 Da
  • ChemSpider ID7814181

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(2R)-1-(Adamantan-1-yl)-1-oxo-2-propanyl (5,6-dimethyl-1-benzofuran-3-yl)acetate [ACD/IUPAC Name]
(2R)-1-(Adamantan-1-yl)-1-oxo-2-propanyl-(5,6-dimethyl-1-benzofuran-3-yl)acetat [German] [ACD/IUPAC Name]
(5,6-Diméthyl-1-benzofuran-3-yl)acétate de (2R)-1-(adamantan-1-yl)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
3-Benzofuranacetic acid, 5,6-dimethyl-, (1R)-1-methyl-2-oxo-2-tricyclo[3.3.1.13,7]dec-1-ylethyl ester [ACD/Index Name]

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

ZINC08428591 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20152.70
ACD/KOC (pH 5.5): 41939.98
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20152.70
ACD/KOC (pH 7.4): 41939.98
Polar Surface Area: 57 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 329.0±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  0.007095
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7208
   Biowin2 (Non-Linear Model)     :   0.7391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0084  (months      )
   Biowin4 (Primary Survey Model) :   3.1263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2249
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7170
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  2.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0542 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.62E+005
      Log Koc:  5.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.523E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.684  days   
  Kb Half-Life at pH 7:       1.442  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.411 (BCF = 2.579e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.94E+004  hours   (4142 days)
    Half-Life from Model Lake : 1.084E+006  hours   (4.519E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.013           1.37         1000       
   Water     1.78            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.3            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement