ChemSpider 2D Image | 5-Chloro-2-isobutoxybenzaldehyde | C11H13ClO2

5-Chloro-2-isobutoxybenzaldehyde

  • Molecular FormulaC11H13ClO2
  • Average mass212.673 Da
  • Monoisotopic mass212.060410 Da
  • ChemSpider ID2810611

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

27590-77-8 [RN]
5-Chlor-2-isobutoxybenzaldehyd [German] [ACD/IUPAC Name]
5-chloro-2-(2-methylpropoxy)benzaldehyde
5-Chloro-2-isobutoxybenzaldehyde [ACD/IUPAC Name]
5-Chloro-2-isobutoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-chloro-2-(2-methylpropoxy)- [ACD/Index Name]
5b-Cholanic acid, 3a,6a,7a-trihydroxy- (7CI);3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid;3a,6a,7a-Trihydroxy-5b-cholanic acid;3a,6a,7a-Trihydroxy-5b-cholanoic acid;5b-Cholanic acid-3a,6a,7a-triol;Iocholic acid;a-Hyocholic acid;g-Muricholic acid;6a-Hydroxychenodeoxycholic acid;Hyocholic acid;5b-Cholan-24-oic acid, 3a,6a,7a-trihydroxy- (8CI);
5-Chloro-2-isobutoxy-benzaldehyde
Benzaldehyde,5-chloro-2-(2-methylpropoxy)-
Hyocholic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03422442 [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: 303.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 122.7±21.3 °C
    Index of Refraction: 1.538
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.65
    ACD/KOC (pH 5.5): 1296.38
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 156.65
    ACD/KOC (pH 7.4): 1296.38
    Polar Surface Area: 26 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 186.9±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    Subcooled liquid VP: 0.00329 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):  19.95
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-006  atm-m3/mole
   Group Method:   6.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -4.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7164
   Biowin6 (MITI Non-Linear Model):   0.7235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1491
 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):  0.439 Pa (0.00329 mm Hg)
  Log Koa (Koawin est  ): 8.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-006 
       Octanol/air (Koa) model:  3.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000247 
       Mackay model           :  0.000547 
       Octanol/air (Koa) model:  0.0024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0779 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.2
      Log Koc:  2.306 

 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 = 2.253 (BCF = 179.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.06  hours
    Half-Life from Model Lake :      286.6  hours   (11.94 days)

 Removal In Wastewater Treatment:
    Total removal:              25.50  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.76  percent
    Total to Air:                2.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.404           7.76         1000       
   Water     14.4            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  2.33            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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