ChemSpider 2D Image | AKOS B028887 | C11H13ClO3

AKOS B028887

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID778794

More details:

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

2-Chlor-4-isopropoxy-5-methoxybenzaldehyd [German] [ACD/IUPAC Name]
2-Chloro-4-isopropoxy-5-methoxybenzaldehyde [ACD/IUPAC Name]
2-Chloro-4-isopropoxy-5-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
2-chloro-5-methoxy-4-(propan-2-yloxy)benzaldehyde
94169-57-0 [RN]
AKOS B028887
Benzaldehyde, 2-chloro-5-methoxy-4-(1-methylethoxy)- [ACD/Index Name]
2-chloro-4-isopropoxy-5-methoxy-benzaldehyde
2-chloro-5-methoxy-4-(methylethoxy)benzaldehyde
2-chloro-5-methoxy-4-propan-2-yloxybenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00466200 [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: 325.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 132.7±25.5 °C
    Index of Refraction: 1.534
    Molar Refractivity: 60.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.16
    ACD/KOC (pH 5.5): 823.93
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.16
    ACD/KOC (pH 7.4): 823.93
    Polar Surface Area: 36 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 194.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000451  (Modified Grain method)
    Subcooled liquid VP: 0.00146 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):  101.5
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-008  atm-m3/mole
   Group Method:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -5.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0047
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8068
   Biowin6 (MITI Non-Linear Model):   0.7846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3170
 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):  0.195 Pa (0.00146 mm Hg)
  Log Koa (Koawin est  ): 8.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  7.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000556 
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.00631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1852 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.66
      Log Koc:  1.901 

 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 = 1.539 (BCF = 34.63)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.29  hours
    Half-Life from Model Lake :      337.2  hours   (14.05 days)

 Removal In Wastewater Treatment:
    Total removal:               7.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.80  percent
    Total to Air:                2.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.45            7.51         1000       
   Water     17.7            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 919 hr

    Click to predict properties on the Chemicalize site


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