ChemSpider 2D Image | 1-Chloro-5-methoxy-3,4-dihydro-2-naphthalenecarbaldehyde | C12H11ClO2

1-Chloro-5-methoxy-3,4-dihydro-2-naphthalenecarbaldehyde

  • Molecular FormulaC12H11ClO2
  • Average mass222.667 Da
  • Monoisotopic mass222.044754 Da
  • ChemSpider ID8688668

More details:

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

187963-07-1 [RN]
1-Chlor-5-methoxy-3,4-dihydro-2-naphthalincarbaldehyd [German] [ACD/IUPAC Name]
1-Chloro-5-méthoxy-3,4-dihydro-2-naphtalènecarbaldéhyde [French] [ACD/IUPAC Name]
1-Chloro-5-methoxy-3,4-dihydro-2-naphthalenecarbaldehyde [ACD/IUPAC Name]
1-CHLORO-5-METHOXY-3,4-DIHYDRO-NAPHTHALENE-2-CARBALDEHYDE
2-Naphthalenecarboxaldehyde, 1-chloro-3,4-dihydro-5-methoxy- [ACD/Index Name]
[187963-07-1] [RN]
1-Chloro-5-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
2-NAPHTHALENECARBOXALDEHYDE,1-CHLORO-3,4-DIHYDRO-5-METHOXY-
MFCD07371511

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 366.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 158.0±26.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 58.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 135.21
    ACD/KOC (pH 5.5): 1166.78
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.21
    ACD/KOC (pH 7.4): 1166.78
    Polar Surface Area: 26 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 177.1±5.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000711 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):  43.83
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.826E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -5.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0014
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6465
   Biowin6 (MITI Non-Linear Model):   0.5041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5143
 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):  0.0948 Pa (0.000711 mm Hg)
  Log Koa (Koawin est  ): 9.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-005 
       Octanol/air (Koa) model:  0.00027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.0212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7361 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.423399 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.174 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.9
      Log Koc:  2.431 

 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 = 1.898 (BCF = 78.98)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+004  hours   (700.1 days)
    Half-Life from Model Lake : 1.834E+005  hours   (7643 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0369          0.897        1000       
   Water     17.8            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.95            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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