ChemSpider 2D Image | 3-Chloro-5-ethoxy-4-isopropoxybenzaldehyde | C12H15ClO3

3-Chloro-5-ethoxy-4-isopropoxybenzaldehyde

  • Molecular FormulaC12H15ClO3
  • Average mass242.699 Da
  • Monoisotopic mass242.070969 Da
  • ChemSpider ID716389

More details:

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

3-Chlor-5-ethoxy-4-isopropoxybenzaldehyd [German] [ACD/IUPAC Name]
3-chloro-5-ethoxy-4-(propan-2-yloxy)benzaldehyde
3-Chloro-5-ethoxy-4-isopropoxybenzaldehyde [ACD/IUPAC Name]
3-Chloro-5-éthoxy-4-isopropoxybenzaldéhyde [French] [ACD/IUPAC Name]
428501-78-4 [RN]
Benzaldehyde, 3-chloro-5-ethoxy-4-(1-methylethoxy)- [ACD/Index Name]
3-chloro-5-ethoxy-4-(methylethoxy)benzaldehyde
3-chloro-5-ethoxy-4-propan-2-yloxybenzaldehyde
52716-17-3 [RN]
AC1LGEHG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15530010 [DBID]
ZINC00336056 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 338.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 134.2±25.5 °C
    Index of Refraction: 1.530
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.29
    ACD/KOC (pH 5.5): 1708.16
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 230.29
    ACD/KOC (pH 7.4): 1708.16
    Polar Surface Area: 36 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 211.0±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000173  (Modified Grain method)
    Subcooled liquid VP: 0.000692 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):  32.44
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-008  atm-m3/mole
   Group Method:   6.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -5.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9980
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8145
   Biowin6 (MITI Non-Linear Model):   0.7887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3430
 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):  0.0923 Pa (0.000692 mm Hg)
  Log Koa (Koawin est  ): 8.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  0.000185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.0146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8571 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.9
      Log Koc:  2.167 

 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 = 1.918 (BCF = 82.72)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.12  hours
    Half-Life from Model Lake :      295.6  hours   (12.32 days)

 Removal In Wastewater Treatment:
    Total removal:              13.86  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.60  percent
    Total to Air:                3.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.351           6.13         1000       
   Water     15.1            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.867           8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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