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

9-Bromo-1-nonen-6-yne

  • Molecular FormulaC9H13Br
  • Average mass201.104 Da
  • Monoisotopic mass200.020050 Da
  • ChemSpider ID8595778

More details:

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

1-Nonen-6-yne, 9-bromo- [ACD/Index Name]
9-Brom-1-nonen-6-in [German] [ACD/IUPAC Name]
9-Bromo-1-nonen-6-yne [ACD/IUPAC Name]
9-Bromo-1-nonén-6-yne [French] [ACD/IUPAC Name]
156302-09-9 [RN]
MFCD24465240

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

Density: 1.2±0.1 g/cm3
Boiling Point: 214.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 82.8±19.8 °C
Index of Refraction: 1.495
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 337.67
ACD/KOC (pH 5.5): 2246.49
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 337.67
ACD/KOC (pH 7.4): 2246.49
Polar Surface Area: 0 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 168.7±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.122  (Modified Grain method)
    Subcooled liquid VP: 0.161 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):  10.08
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-003  atm-m3/mole
   Group Method:   3.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.203E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -0.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6056
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7837  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4762
   Biowin6 (MITI Non-Linear Model):   0.1675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1045
 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):  21.5 Pa (0.161 mm Hg)
  Log Koa (Koawin est  ): 5.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  2.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7620 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.203000 E-17 cm3/molecule-sec
      Half-Life =     0.953 Days (at 7E11 mol/cm3)
      Half-Life =     22.863 Hrs
   Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 2.575 (BCF = 375.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.963  hours
    Half-Life from Model Lake :      162.1  hours   (6.756 days)

 Removal In Wastewater Treatment:
    Total removal:              48.28  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    40.35  percent
    Total to Air:                7.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.516           3.72         1000       
   Water     17.4            360          1000       
   Soil      78.3            720          1000       
   Sediment  3.82            3.24e+003    0          
     Persistence Time: 438 hr

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