ChemSpider 2D Image | (7-Methoxy-2-oxo-2H-chromen-4-yl)methyl 3-chloro-1-adamantanecarboxylate | C22H23ClO5

(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl 3-chloro-1-adamantanecarboxylate

  • Molecular FormulaC22H23ClO5
  • Average mass402.868 Da
  • Monoisotopic mass402.123413 Da
  • ChemSpider ID10915447

More details:

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

(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl 3-chloro-1-adamantanecarboxylate [ACD/IUPAC Name]
(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl-3-chlor-1-adamantancarboxylat [German] [ACD/IUPAC Name]
3-Chloro-1-adamantanecarboxylate de (7-méthoxy-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-chloro-, (7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 560.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 205.4±29.1 °C
Index of Refraction: 1.614
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1479.61
ACD/KOC (pH 5.5): 6468.30
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1479.61
ACD/KOC (pH 7.4): 6468.30
Polar Surface Area: 62 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 294.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  0.5823
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.583E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -7.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5563
   Biowin2 (Non-Linear Model)     :   0.9154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9315  (months      )
   Biowin4 (Primary Survey Model) :   3.3926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7535
   Biowin6 (MITI Non-Linear Model):   0.3182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3799
 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):  1.09E-005 Pa (8.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6448 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.479E+004
      Log Koc:  4.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.633 (BCF = 429.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.52E+006  hours   (1.05E+005 days)
    Half-Life from Model Lake : 2.749E+007  hours   (1.145E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.0172          1.47         1000       
   Water     9.99            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  6.62            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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