ChemSpider 2D Image | 1,2-DIBROMO-2-METHYLPROPANE | C4H8Br2

1,2-DIBROMO-2-METHYLPROPANE

  • Molecular FormulaC4H8Br2
  • Average mass215.914 Da
  • Monoisotopic mass213.899261 Da
  • ChemSpider ID193318

More details:






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

1,2-Dibrom-2-methylpropan [German] [ACD/IUPAC Name]
1,2-DIBROMO-2-METHYLPROPANE [ACD/IUPAC Name]
1,2-Dibromo-2-méthylpropane [French] [ACD/IUPAC Name]
209-835-7 [EINECS]
594-34-3 [RN]
MFCD00000126 [MDL number]
Propane, 1,2-dibromo-2-methyl- [ACD/Index Name]
"1,2-DIBROMO-2-METHYLPROPANE"|"1,2-DIBROMO-2-METHYLPROPANE"
1, 2-Dibromo-2-methylpropane
1,1-Di(isothiazol-5-yl)ethyl acetate
More...

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

TX8810000 [DBID]
251623_ALDRICH [DBID]
NSC9233 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      927 (estimated with error: 62) NIST Spectra mainlib_73436, replib_107507, replib_157568, replib_227723
    • Retention Index (Normal Alkane):

      865 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 35 C; End T: 230 C; End time: 10 min; Start time: 8 min; CAS no: 594343; Active phase: HP-PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Liu, Y.; Yang, H., Detailed alkene determination by bromination and gas chromatography with atomic emission detection. I. identification of the bromoalkenes/bromoalkanes in brominated gasoline, Se Pu - Chinese Journal of Chromatography, 21(1), 2003, 1-8.) NIST Spectra nist ri
      893 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594343; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 152.5±8.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 32.8±17.7 °C
Index of Refraction: 1.507
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.95
ACD/KOC (pH 5.5): 620.42
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.95
ACD/KOC (pH 7.4): 620.42
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 121.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10.5 deg C
    BP  (exp database):  150 deg C
    VP  (exp database):  1.95E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  125.2
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  488.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -1.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3685
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3811
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0869
 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):  2.6E+003 Pa (19.5 mm Hg)
  Log Koa (Koawin est  ): 3.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-009 
       Octanol/air (Koa) model:  1.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-008 
       Mackay model           :  9.23E-008 
       Octanol/air (Koa) model:  1.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5335 E-12 cm3/molecule-sec
      Half-Life =    20.048 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.790E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.267  years  
  Kb Half-Life at pH 7:     122.666  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.519 (BCF = 33.03)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.875  hours
    Half-Life from Model Lake :      143.7  hours   (5.986 days)

 Removal In Wastewater Treatment:
    Total removal:              49.71  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.39  percent
    Total to Air:               46.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.7            481          1000       
   Water     23.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.414           8.1e+003     0          
     Persistence Time: 360 hr




                    

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