ChemSpider 2D Image | AKOS B028905 | C12H13ClO3

AKOS B028905

  • Molecular FormulaC12H13ClO3
  • Average mass240.683 Da
  • Monoisotopic mass240.055328 Da
  • ChemSpider ID1622051

More details:

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

2-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde
4-(Allyloxy)-2-chlor-5-ethoxybenzaldehyd [German] [ACD/IUPAC Name]
4-(Allyloxy)-2-chloro-5-ethoxybenzaldehyde [ACD/IUPAC Name]
4-(Allyloxy)-2-chloro-5-éthoxybenzaldéhyde [French] [ACD/IUPAC Name]
692268-01-2 [RN]
AKOS B028905
Benzaldehyde, 2-chloro-5-ethoxy-4-(2-propen-1-yloxy)- [ACD/Index Name]
2-chloro-5-ethoxy-4-prop-2-enoxybenzaldehyde
2-chloro-5-ethoxy-4-prop-2-enyloxybenzaldehyde
4-Allyloxy-2-chloro-5-ethoxy-benzaldehyde
More...

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

ZINC02775434 [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: 353.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 144.4±25.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 64.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.00
    ACD/KOC (pH 5.5): 1701.29
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.00
    ACD/KOC (pH 7.4): 1701.29
    Polar Surface Area: 36 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 205.7±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0001  (Modified Grain method)
    Subcooled liquid VP: 0.000476 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):  37.65
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-008  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.412E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9990
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9384
   Biowin6 (MITI Non-Linear Model):   0.8756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4734
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 8.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  0.000216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3578 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.3
      Log Koc:  2.244 

 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 = 1.869 (BCF = 73.99)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.48  hours   (1.353 days)
    Half-Life from Model Lake :      484.4  hours   (20.18 days)

 Removal In Wastewater Treatment:
    Total removal:              11.24  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.64  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.191           3.64         1000       
   Water     16.8            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.833           8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement