ChemSpider 2D Image | MFCD04122658 | C13H11ClO3

MFCD04122658

  • Molecular FormulaC13H11ClO3
  • Average mass250.678 Da
  • Monoisotopic mass250.039673 Da
  • ChemSpider ID2934949

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

4H-Pyran-4-one, 2-(chloromethyl)-5-(phenylmethoxy)- [ACD/Index Name]
5-(Benzyloxy)-2-(chlormethyl)-4H-pyran-4-on [German] [ACD/IUPAC Name]
5-(Benzyloxy)-2-(chloromethyl)-4H-pyran-4-one [ACD/IUPAC Name]
5-(Benzyloxy)-2-(chlorométhyl)-4H-pyran-4-one [French] [ACD/IUPAC Name]
89539-54-8 [RN]
MFCD04122658
2-(chloromethyl)-5-phenylmethoxypyran-4-one
5-(BENZYLOXY)-2-(CHLOROMETHYL)PYRAN-4-ONE
5-benzyloxy-2-(chloromethyl)-4h-pyran-4-one
5-Benzyloxy-2-chloromethyl-pyran-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ghl.PDMitscherleg0.183 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 441.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 191.1±27.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 64.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.78
    ACD/KOC (pH 5.5): 441.52
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.78
    ACD/KOC (pH 7.4): 441.52
    Polar Surface Area: 36 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 193.7±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-006  (Modified Grain method)
    Subcooled liquid VP: 4.94E-005 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):  192.2
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1857.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.409E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -5.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0430
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1353
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4723
 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):  0.00659 Pa (4.94E-005 mm Hg)
  Log Koa (Koawin est  ): 7.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.00134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5523 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.032500 E-17 cm3/molecule-sec
      Half-Life =     1.110 Days (at 7E11 mol/cm3)
      Half-Life =     26.638 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.04
      Log Koc:  1.256 

 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 = 1.181 (BCF = 15.18)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9375  hours   (390.6 days)
    Half-Life from Model Lake : 1.024E+005  hours   (4267 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           3.09         1000       
   Water     22.8            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 989 hr

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