ChemSpider 2D Image | 1-Chloro-3,4-dihydro-2-naphthalenecarbaldehyde | C11H9ClO


  • Molecular FormulaC11H9ClO
  • Average mass192.642 Da
  • Monoisotopic mass192.034195 Da
  • ChemSpider ID69208

More details:

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

1-Chlor-3,4-dihydro-2-naphthalincarbaldehyd [German] [ACD/IUPAC Name]
1-Chloro-3,4-dihydro-2-naphtalènecarbaldéhyde [French] [ACD/IUPAC Name]
1-Chloro-3,4-dihydro-2-naphthalenecarbaldehyde [ACD/IUPAC Name]
221-866-8 [EINECS]
2-Naphthalenecarboxaldehyde, 1-chloro-3,4-dihydro- [ACD/Index Name]
3262-03-1 [RN]
MFCD02257735 [MDL number]

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

NSC141813 [DBID]
ZINC03883479 [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: 311.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 154.5±19.0 °C
    Index of Refraction: 1.593
    Molar Refractivity: 52.5±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 245.04
    ACD/KOC (pH 5.5): 1785.77
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 245.04
    ACD/KOC (pH 7.4): 1785.77
    Polar Surface Area: 17 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 44.8±5.0 dyne/cm
    Molar Volume: 154.9±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) =  3.29
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  289.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  68.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
        Subcooled liquid VP: 0.00339 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):  73.54
           log Kow used: 3.29 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  173.51 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Halides
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.79E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.515E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.29  (KowWin est)
      Log Kaw used:  -4.444  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.734
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8837
       Biowin2 (Non-Linear Model)     :   0.9979
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5477  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5973  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5484
       Biowin6 (MITI Non-Linear Model):   0.4161
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3205
     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):  0.452 Pa (0.00339 mm Hg)
      Log Koa (Koawin est  ): 7.734
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.64E-006 
           Octanol/air (Koa) model:  1.33E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00024 
           Mackay model           :  0.000531 
           Octanol/air (Koa) model:  0.00106 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.8308 E-12 cm3/molecule-sec
          Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.741 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): 0.000385 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  371.5
          Log Koc:  2.570 
     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 = 1.835 (BCF = 68.43)
           log Kow used: 3.29 (estimated)
     Volatilization from Water:
        Henry LC:  8.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      925.9  hours   (38.58 days)
        Half-Life from Model Lake : 1.022E+004  hours   (425.7 days)
     Removal In Wastewater Treatment:
        Total removal:               9.11  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.91  percent
        Total to Air:                0.05  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0445          0.967        1000       
       Water     18.6            900          1000       
       Soil      80.5            1.8e+003     1000       
       Sediment  0.823           8.1e+003     0          
         Persistence Time: 1.04e+003 hr

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