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Search term: MF = 'C_{25}H_{22}O_{5}'
ChemSpider 2D Image | MFCD00706089 | C25H22O5

MFCD00706089

  • Molecular FormulaC25H22O5
  • Average mass402.439 Da
  • Monoisotopic mass402.146729 Da
  • ChemSpider ID851222

More details:

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

(2-Isopropyl-5-méthylphénoxy)acétate de 6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(2-ISOPROPYL-5-METHYL-PHENOXY)-ACETIC ACID 6-OXO-6H-BENZO(C)CHROMEN-3-YL ESTER
(2-Isopropyl-5-methyl-phenoxy)-acetic acid 6-oxo-6H-benzo[c]chromen-3-yl ester
300826-37-3 [RN]
6-Oxo-6H-benzo[c]chromen-3-yl (2-isopropyl-5-methylphenoxy)acetate [ACD/IUPAC Name]
6-Oxo-6H-benzo[c]chromen-3-yl-(2-isopropyl-5-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[5-methyl-2-(1-methylethyl)phenoxy]-, 6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
MFCD00706089
6-Oxo-6H-benzo[c]chromen-3-yl 2-(2-isopropyl-5-methylphenoxy)acetate
6-oxo-6H-benzo[c]chromen-3-yl 2-[5-methyl-2-(propan-2-yl)phenoxy]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00569124 [DBID]
ZINC00627761 [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: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 254.3±30.2 °C
Index of Refraction: 1.604
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22004.07
ACD/KOC (pH 5.5): 44663.17
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22004.07
ACD/KOC (pH 7.4): 44663.17
Polar Surface Area: 62 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 326.0±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-011  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  0.03392
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -5.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1456
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5556
   Biowin6 (MITI Non-Linear Model):   0.2864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1171
 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):  4.44E-007 Pa (3.33E-009 mm Hg)
  Log Koa (Koawin est  ): 11.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76 
       Octanol/air (Koa) model:  0.0778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.1532 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.542 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.487E+004
      Log Koc:  4.812 

 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 = 3.754 (BCF = 5681)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+004  hours   (1053 days)
    Half-Life from Model Lake : 2.757E+005  hours   (1.149E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.0167          0.809        1000       
   Water     5.21            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  54.8            8.1e+003     0          
     Persistence Time: 2.23e+003 hr

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