ChemSpider 2D Image | (2R,3R,4R)-2,3,10,10-Tetramethyl-6-oxo-8-propyl-3,4-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-4-yl chloroacetate | C24H27ClO6

(2R,3R,4R)-2,3,10,10-Tetramethyl-6-oxo-8-propyl-3,4-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-4-yl chloroacetate

  • Molecular FormulaC24H27ClO6
  • Average mass446.921 Da
  • Monoisotopic mass446.149628 Da
  • ChemSpider ID8247814

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3R,4R)-2,3,10,10-Tetramethyl-6-oxo-8-propyl-3,4-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-4-yl chloroacetate [ACD/IUPAC Name]
(2R,3R,4R)-2,3,10,10-Tetramethyl-6-oxo-8-propyl-3,4-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-4-yl-chloracetat [German] [ACD/IUPAC Name]
Acetic acid, 2-chloro-, (2R,3R,4R)-3,4-dihydro-2,3,10,10-tetramethyl-6-oxo-8-propyl-2H,6H,10H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-4-yl ester [ACD/Index Name]
Chloroacétate de (2R,3R,4R)-2,3,10,10-tétraméthyl-6-oxo-8-propyl-3,4-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromén-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 182.9±29.1 °C
Index of Refraction: 1.587
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13867.50
ACD/KOC (pH 5.5): 32094.46
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13867.50
ACD/KOC (pH 7.4): 32094.46
Polar Surface Area: 71 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 343.5±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.9202
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9346 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.966E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1069
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0893  (months      )
   Biowin4 (Primary Survey Model) :   3.3873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3478
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1057
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 441.7043 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.435 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   137.065002 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     12.040 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1248
      Log Koc:  3.096 

 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 = 2.211 (BCF = 162.6)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.777E+008  hours   (7.404E+006 days)
    Half-Life from Model Lake : 1.938E+009  hours   (8.077E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00367         0.149        1000       
   Water     13.1            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  2.28            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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