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ChemSpider 2D Image | 5-CHLORO-8-METHOXYL-2-TETRALONE | C11H11ClO2

5-CHLORO-8-METHOXYL-2-TETRALONE

  • Molecular FormulaC11H11ClO2
  • Average mass210.657 Da
  • Monoisotopic mass210.044754 Da
  • ChemSpider ID14279222

More details:






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

136949-71-8 [RN]
2(1H)-Naphthalenone, 5-chloro-3,4-dihydro-8-methoxy- [ACD/Index Name]
5-Chlor-8-methoxy-3,4-dihydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
5-Chloro-8-méthoxy-3,4-dihydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
5-Chloro-8-methoxy-3,4-dihydro-2(1H)-naphthalenone [ACD/IUPAC Name]
5-CHLORO-8-METHOXYL-2-TETRALONE
5-CHLORO-8-METHOXY-2-TETRALONE
5-CHLORO-8-METHOXY-3,4-DIHYDRO-1H-NAPHTHALEN-2-ONE
5-Chloro-8-methoxy-3,4-dihydronaphthalen-2(1H)-one
5-Chloro-8-Methoxyl-2-Tetralone (en)
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 369.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 164.0±26.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.45
    ACD/KOC (pH 5.5): 576.12
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.45
    ACD/KOC (pH 7.4): 576.12
    Polar Surface Area: 26 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 168.7±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) =  2.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  311.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000235  (Modified Grain method)
        Subcooled liquid VP: 0.00107 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):  217.4
           log Kow used: 2.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  156.43 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.53E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.996E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.63  (KowWin est)
      Log Kaw used:  -5.458  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.088
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7129
       Biowin2 (Non-Linear Model)     :   0.7214
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2967  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2963  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3297
       Biowin6 (MITI Non-Linear Model):   0.2023
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4141
     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):  0.143 Pa (0.00107 mm Hg)
      Log Koa (Koawin est  ): 8.088
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.1E-005 
           Octanol/air (Koa) model:  3.01E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000759 
           Mackay model           :  0.00168 
           Octanol/air (Koa) model:  0.0024 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.0416 E-12 cm3/molecule-sec
          Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.126 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  202.1
          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 = 1.327 (BCF = 21.26)
           log Kow used: 2.63 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       9964  hours   (415.2 days)
        Half-Life from Model Lake : 1.088E+005  hours   (4534 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.53  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.42  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       0.269           10.3         1000       
       Water     19.2            900          1000       
       Soil      80.4            1.8e+003     1000       
       Sediment  0.201           8.1e+003     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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