ChemSpider 2D Image | 1-Chloro-4-tert-butoxybenzene | C10H13ClO

1-Chloro-4-tert-butoxybenzene

  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID123880

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

1-(tert-Butoxy)-4-chlorobenzene
18995-35-2 [RN]
1-Chlor-4-[(2-methyl-2-propanyl)oxy]benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(1,1-dimethyl ethyl) benzene ether
1-Chloro-4-[(2-methyl-2-propanyl)oxy]benzene [ACD/IUPAC Name]
1-Chloro-4-[(2-méthyl-2-propanyl)oxy]benzène [French] [ACD/IUPAC Name]
1-Chloro-4-tert-butoxybenzene
1-tert-Butoxy-4-chlorobenzene
2-(4-Chloro phenoxy)tert butane
Benzene, 1-chloro-4-(1,1-dimethylethoxy)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 230.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 98.4±13.9 °C
    Index of Refraction: 1.503
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 441.43
    ACD/KOC (pH 5.5): 2721.44
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 441.43
    ACD/KOC (pH 7.4): 2721.44
    Polar Surface Area: 9 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 31.4±3.0 dyne/cm
    Molar Volume: 175.0±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) =  4.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  223.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  19.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  17.11
           log Kow used: 4.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18.249 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.53E-004  atm-m3/mole
       Group Method:   1.07E-002  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.591E-003 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.08  (KowWin est)
      Log Kaw used:  -1.646  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.726
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4252
       Biowin2 (Non-Linear Model)     :   0.2490
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3142  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3396  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4659
       Biowin6 (MITI Non-Linear Model):   0.3178
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3428
     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):  14 Pa (0.105 mm Hg)
      Log Koa (Koawin est  ): 5.726
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.14E-007 
           Octanol/air (Koa) model:  1.31E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.74E-006 
           Mackay model           :  1.71E-005 
           Octanol/air (Koa) model:  1.04E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.7066 E-12 cm3/molecule-sec
          Half-Life =     1.388 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.655 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  776.3
          Log Koc:  2.890 
    
     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 = 2.442 (BCF = 276.7)
           log Kow used: 4.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.0107 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.461  hours
        Half-Life from Model Lake :      129.9  hours   (5.412 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.43  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:    22.73  percent
        Total to Air:               61.56  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       3.94            33.3         1000       
       Water     14              900          1000       
       Soil      78.1            1.8e+003     1000       
       Sediment  3.98            8.1e+003     0          
         Persistence Time: 566 hr
    
    
    
    
                        

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