ChemSpider 2D Image | Stoddard solvent | C8H15BrO2

Stoddard solvent

  • Molecular FormulaC8H15BrO2
  • Average mass223.107 Da
  • Monoisotopic mass222.025528 Da
  • ChemSpider ID9980956

More details:






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

1-Hexanol, 6-bromo-, acetate [ACD/Index Name]
6-Bromhexyl-acetat [German] [ACD/IUPAC Name]
6-Bromohexyl acetate [ACD/IUPAC Name]
8052-41-3 [RN]
Acétate de 6-bromohexyle [French] [ACD/IUPAC Name]
Stoddard solvent
1-acetoxy-6-bromohexane
68797-94-4 [RN]
6-acetoxy-1-bromohexane
6-bromo-1-hexanol acetate
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 243.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 122.4±13.0 °C
    Index of Refraction: 1.461
    Molar Refractivity: 48.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.39
    ACD/KOC (pH 5.5): 832.62
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.39
    ACD/KOC (pH 7.4): 832.62
    Polar Surface Area: 26 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 177.3±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) =  3.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  234.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  15.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.063  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  64.76
           log Kow used: 3.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  115.15 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.33E-005  atm-m3/mole
       Group Method:   1.20E-005  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.856E-004 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.17  (KowWin est)
      Log Kaw used:  -2.468  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.638
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7693
       Biowin2 (Non-Linear Model)     :   0.3721
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8753  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7902  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7858
       Biowin6 (MITI Non-Linear Model):   0.6390
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.4434
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  7.97 Pa (0.0598 mm Hg)
      Log Koa (Koawin est  ): 5.638
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.76E-007 
           Octanol/air (Koa) model:  1.07E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.36E-005 
           Mackay model           :  3.01E-005 
           Octanol/air (Koa) model:  8.53E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.9695 E-12 cm3/molecule-sec
          Half-Life =     1.535 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.416 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  130.9
          Log Koc:  2.117 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
      Kb Half-Life at pH 8:      78.232  days   
      Kb Half-Life at pH 7:       2.142  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.743 (BCF = 55.27)
           log Kow used: 3.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.2E-005 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       74.4  hours   (3.1 days)
        Half-Life from Model Lake :      936.9  hours   (39.04 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.02  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.26  percent
        Total to Air:                0.63  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       2.52            36.8         1000       
       Water     24.2            360          1000       
       Soil      72.7            720          1000       
       Sediment  0.558           3.24e+003    0          
         Persistence Time: 468 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement