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Search term: MF = 'C_{10}H_{9}ClO_{4}'
ChemSpider 2D Image | AKOS B004665 | C10H9ClO4

AKOS B004665

  • Molecular FormulaC10H9ClO4
  • Average mass228.629 Da
  • Monoisotopic mass228.018936 Da
  • ChemSpider ID777352

More details:

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

2-Chlor-4-formyl-6-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
2-Chloro-4-formyl-6-methoxyphenyl acetate [ACD/IUPAC Name]
63055-10-7 [RN]
Acétate de 2-chloro-4-formyl-6-méthoxyphényle [French] [ACD/IUPAC Name]
AKOS B004665
Benzaldehyde, 4-(acetyloxy)-3-chloro-5-methoxy- [ACD/Index Name]
(2-chloro-4-formyl-6-methoxyphenyl) acetate
(2-chloro-4-formyl-6-methoxy-phenyl) acetate
63149-18-8 [RN]
MFCD02256370 [MDL number]

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

A3245/0137875 [DBID]
ZINC00463822 [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: 317.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 133.8±26.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 55.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.17
    ACD/KOC (pH 5.5): 398.79
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.17
    ACD/KOC (pH 7.4): 398.79
    Polar Surface Area: 53 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 174.7±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000183  (Modified Grain method)
    Subcooled liquid VP: 0.000789 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):  568.9
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1186.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.677E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -6.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0057
   Biowin6 (MITI Non-Linear Model):   0.9240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5562
 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):  0.105 Pa (0.000789 mm Hg)
  Log Koa (Koawin est  ): 8.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-005 
       Octanol/air (Koa) model:  9.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.00721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3856 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.2
      Log Koc:  1.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.633E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.731  days   
  Kb Half-Life at pH 7:      17.313  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.865 (BCF = 7.327)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+005  hours   (5210 days)
    Half-Life from Model Lake : 1.364E+006  hours   (5.684E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0602          11           1000       
   Water     23.3            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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