ChemSpider 2D Image | CHEMBRDG-BB 4015102 | C10H9ClO2

CHEMBRDG-BB 4015102

  • Molecular FormulaC10H9ClO2
  • Average mass196.630 Da
  • Monoisotopic mass196.029114 Da
  • ChemSpider ID3956843

More details:

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

3-Chloro-4-(2-propen-1-yloxy)benzaldehyde
3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde
4-(Allyloxy)-3-chlorbenzaldehyd [German] [ACD/IUPAC Name]
4-(Allyloxy)-3-chlorobenzaldehyde [ACD/IUPAC Name]
4-(Allyloxy)-3-chlorobenzaldéhyde [French] [ACD/IUPAC Name]
58236-91-2 [RN]
Benzaldehyde, 3-chloro-4-(2-propen-1-yloxy)- [ACD/Index Name]
CHEMBRDG-BB 4015102
3-chloro-4-prop-2-enoxybenzaldehyde
4-Allyloxy-3-chlorobenzaldehyde
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 308.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 133.2±22.7 °C
    Index of Refraction: 1.562
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.63
    ACD/KOC (pH 5.5): 769.80
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.63
    ACD/KOC (pH 7.4): 769.80
    Polar Surface Area: 26 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 165.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)
    Subcooled liquid VP: 0.00483 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):  71.75
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.309 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 :   7.73E-007  atm-m3/mole
   Group Method:   2.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.825E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -4.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8881
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8326
   Biowin6 (MITI Non-Linear Model):   0.8280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2535
 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):  0.644 Pa (0.00483 mm Hg)
  Log Koa (Koawin est  ): 7.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-006 
       Octanol/air (Koa) model:  1.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9430 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 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): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 1.827 (BCF = 67.09)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.06  hours   (1.336 days)
    Half-Life from Model Lake :      467.4  hours   (19.47 days)

 Removal In Wastewater Treatment:
    Total removal:              10.19  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.70  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.214           4.13         1000       
   Water     17.1            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.737           8.1e+003     0          
     Persistence Time: 1e+003 hr

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