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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
More...

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
    
    
    
    
                        

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