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Search term: MF = 'C_{9}H_{13}Br'
ChemSpider 2D Image | 1-Bromo-6,6-dimethyl-2-hepten-4-yne | C9H13Br

1-Bromo-6,6-dimethyl-2-hepten-4-yne

  • Molecular FormulaC9H13Br
  • Average mass201.104 Da
  • Monoisotopic mass200.020050 Da
  • ChemSpider ID9249577

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Brom-6,6-dimethyl-2-hepten-4-in [German] [ACD/IUPAC Name]
(2E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne [ACD/IUPAC Name]
(2E)-1-Bromo-6,6-diméthyl-2-heptén-4-yne [French] [ACD/IUPAC Name]
(2E)-1-Bromo-6,6-dimethylhept-2-en-4-yne
126764-15-6 [RN]
1-Bromo-6,6-Dimethyl-2-ene-4-yne-heptane
1-Bromo-6,6-dimethyl-2-hepten-4-yne [ACD/IUPAC Name]
2-Hepten-4-yne, 1-bromo-6,6-dimethyl-, (2E)- [ACD/Index Name]
78629-21-7 [RN]
(E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 222.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.0±3.0 kJ/mol
    Flash Point: 88.0±17.0 °C
    Index of Refraction: 1.504
    Molar Refractivity: 49.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 466.40
    ACD/KOC (pH 5.5): 2830.75
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 466.40
    ACD/KOC (pH 7.4): 2830.75
    Polar Surface Area: 0 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 167.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.237  (Modified Grain method)
    Subcooled liquid VP: 0.282 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):  14.63
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.792 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 :   5.46E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.287E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -0.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4217
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3412
   Biowin6 (MITI Non-Linear Model):   0.0525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5012
 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):  37.6 Pa (0.282 mm Hg)
  Log Koa (Koawin est  ): 4.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-008 
       Octanol/air (Koa) model:  1.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-006 
       Mackay model           :  6.38E-006 
       Octanol/air (Koa) model:  1.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4366 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.9454 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.476 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.081750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.160500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.018 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.140 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1118
      Log Koc:  3.049 

 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 = 2.429 (BCF = 268.4)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00546 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.599  hours
    Half-Life from Model Lake :      136.4  hours   (5.682 days)

 Removal In Wastewater Treatment:
    Total removal:              75.04  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    23.89  percent
    Total to Air:               50.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.416           3.2          1000       
   Water     11.9            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 675 hr

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