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Search term: MF = 'C_{17}H_{15}ClO_{5}'
ChemSpider 2D Image | Allyl [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate | C17H15ClO5

Allyl [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate

  • Molecular FormulaC17H15ClO5
  • Average mass334.751 Da
  • Monoisotopic mass334.060791 Da
  • ChemSpider ID1549395

More details:

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

[(8-Chloro-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétate d'allyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(8-chloro-1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Allyl-[(8-chlor-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(8-Chloro-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid allyl ester
allyl 2-((8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetate
prop-2-en-1-yl [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate
prop-2-enyl 2-(8-chloro-4-oxo-1,2,3-trihydrocyclopenta[2,1-c]chromen-7-yloxy)acetate

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

BAS 03150361 [DBID]
ChemDiv2_000764 [DBID]
EU-0076759 [DBID]
UNM000000612701 [DBID]
ZINC02479775 [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: 510.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 203.5±29.1 °C
Index of Refraction: 1.598
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 498.68
ACD/KOC (pH 5.5): 2969.65
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 498.68
ACD/KOC (pH 7.4): 2969.65
Polar Surface Area: 62 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 243.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  4.745
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8860
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7981
   Biowin6 (MITI Non-Linear Model):   0.6796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2360
 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):  6.41E-005 Pa (4.81E-007 mm Hg)
  Log Koa (Koawin est  ): 10.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  0.00356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.0232 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1065.899902 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.548 Min
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 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 = 2.192 (BCF = 155.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+005  hours   (4606 days)
    Half-Life from Model Lake : 1.206E+006  hours   (5.026E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00114         0.0254       1000       
   Water     17.6            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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