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Search term: MF = 'C_{10}H_{15}Br'
ChemSpider 2D Image | 2-Bromo-1-(3,3-dimethyl-1-butyn-1-yl)-1-methylcyclopropane | C10H15Br

2-Bromo-1-(3,3-dimethyl-1-butyn-1-yl)-1-methylcyclopropane

  • Molecular FormulaC10H15Br
  • Average mass215.130 Da
  • Monoisotopic mass214.035706 Da
  • ChemSpider ID2917509

More details:

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

2-Brom-1-(3,3-dimethyl-1-butin-1-yl)-1-methylcyclopropan [German] [ACD/IUPAC Name]
2-Bromo-1-(3,3-dimethyl-1-butyn-1-yl)-1-methylcyclopropane [ACD/IUPAC Name]
2-Bromo-1-(3,3-diméthyl-1-butyn-1-yl)-1-méthylcyclopropane [French] [ACD/IUPAC Name]
Cyclopropane, 2-bromo-1-(3,3-dimethyl-1-butyn-1-yl)-1-methyl- [ACD/Index Name]
1-(2-bromo-1-methylcyclopropyl)-3,3-dimethylbut-1-yne
709623-90-5 [RN]
MFCD04000261

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

Density: 1.2±0.1 g/cm3
Boiling Point: 220.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 85.5±18.7 °C
Index of Refraction: 1.512
Molar Refractivity: 52.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 290.60
ACD/KOC (pH 5.5): 2017.58
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.60
ACD/KOC (pH 7.4): 2017.58
Polar Surface Area: 0 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 35.0±5.0 dyne/cm
Molar Volume: 173.4±5.0 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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.192  (Modified Grain method)
    Subcooled liquid VP: 0.271 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):  5.535
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.819E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -0.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2311
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3379
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1279
 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):  36.1 Pa (0.271 mm Hg)
  Log Koa (Koawin est  ): 5.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-008 
       Octanol/air (Koa) model:  5.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-006 
       Mackay model           :  6.64E-006 
       Octanol/air (Koa) model:  4.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6961 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1564
      Log Koc:  3.194 

 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 = 2.744 (BCF = 554.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00299 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.784  hours
    Half-Life from Model Lake :      142.4  hours   (5.935 days)

 Removal In Wastewater Treatment:
    Total removal:              73.59  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    44.77  percent
    Total to Air:               28.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.702           9.26         1000       
   Water     8.8             900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  6.17            8.1e+003     0          
     Persistence Time: 924 hr

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