ChemSpider 2D Image | 2-(Cyclopropylmethoxy)-4-fluorobenzaldehyde | C11H11FO2

2-(Cyclopropylmethoxy)-4-fluorobenzaldehyde

  • Molecular FormulaC11H11FO2
  • Average mass194.202 Da
  • Monoisotopic mass194.074310 Da
  • ChemSpider ID21326550

More details:

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

2-(Cyclopropylmethoxy)-4-fluorbenzaldehyd [German] [ACD/IUPAC Name]
2-(Cyclopropylmethoxy)-4-fluorobenzaldehyde [ACD/IUPAC Name]
2-(Cyclopropylméthoxy)-4-fluorobenzaldéhyde [French] [ACD/IUPAC Name]
883525-53-9 [RN]
Benzaldehyde, 2-(cyclopropylmethoxy)-4-fluoro- [ACD/Index Name]

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

MFCD06246757 [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: 291.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 125.9±16.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 51.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.57
    ACD/KOC (pH 5.5): 457.62
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.57
    ACD/KOC (pH 7.4): 457.62
    Polar Surface Area: 26 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 158.6±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):  273.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00373  (Modified Grain method)
    Subcooled liquid VP: 0.00796 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):  74.17
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-007  atm-m3/mole
   Group Method:   2.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -4.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2616
   Biowin2 (Non-Linear Model)     :   0.2990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8843
   Biowin6 (MITI Non-Linear Model):   0.1337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6758
 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):  1.06 Pa (0.00796 mm Hg)
  Log Koa (Koawin est  ): 7.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  1.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0181 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.5
      Log Koc:  2.392 

 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 = 1.825 (BCF = 66.8)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.56  hours   (1.482 days)
    Half-Life from Model Lake :      504.8  hours   (21.03 days)

 Removal In Wastewater Treatment:
    Total removal:              10.06  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.70  percent
    Total to Air:                1.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.377           7.77         1000       
   Water     17.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.743           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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