ChemSpider 2D Image | 1-Bromo-2-heptyne | C7H11Br

1-Bromo-2-heptyne

  • Molecular FormulaC7H11Br
  • Average mass175.066 Da
  • Monoisotopic mass174.004410 Da
  • ChemSpider ID312663

More details:

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

18495-26-6 [RN]
1-Brom-2-heptin [German] [ACD/IUPAC Name]
1-Bromo-2-heptyne [ACD/IUPAC Name]
1-Bromo-2-heptyne [French] [ACD/IUPAC Name]
2-Heptyne, 1-bromo- [ACD/Index Name]
18495-25-5 [RN]
1-Brom-2--Heptin
1-BROMOHEPT-2-YNE
MFCD20621154

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

NSC525137 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 178.1±23.0 °C at 760 mmHg
    Vapour Pressure: 1.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.7±3.0 kJ/mol
    Flash Point: 63.2±17.0 °C
    Index of Refraction: 1.484
    Molar Refractivity: 40.2±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.73
    ACD/KOC (pH 5.5): 985.02
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.73
    ACD/KOC (pH 7.4): 985.02
    Polar Surface Area: 0 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 140.6±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.908  (Modified Grain method)
    Subcooled liquid VP: 0.962 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):  71.61
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -0.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7265
   Biowin2 (Non-Linear Model)     :   0.1114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1396  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8996  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.2063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9018
 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):  128 Pa (0.962 mm Hg)
  Log Koa (Koawin est  ): 4.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-008 
       Octanol/air (Koa) model:  5.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.45E-007 
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  4.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6595 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002700 E-17 cm3/molecule-sec
      Half-Life =   424.444 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.924 (BCF = 83.86)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.617  hours
    Half-Life from Model Lake :      128.6  hours   (5.358 days)

 Removal In Wastewater Treatment:
    Total removal:              57.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     8.24  percent
    Total to Air:               48.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.5             10.4         1000       
   Water     20.9            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.775           3.24e+003    0          
     Persistence Time: 306 hr

    Click to predict properties on the Chemicalize site


    Advertisement