ChemSpider 2D Image | 1-Bromo-1-ethoxycyclopropane | C5H9BrO

1-Bromo-1-ethoxycyclopropane

  • Molecular FormulaC5H9BrO
  • Average mass165.028 Da
  • Monoisotopic mass163.983673 Da
  • ChemSpider ID13535494

More details:

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

1-Brom-1-ethoxycyclopropan [German] [ACD/IUPAC Name]
1-Bromo-1-ethoxycyclopropane [ACD/IUPAC Name]
1-Bromo-1-ethoxy-cyclopropane
1-Bromo-1-éthoxycyclopropane [French] [ACD/IUPAC Name]
95631-62-2 [RN]
Cyclopropane, 1-bromo-1-ethoxy- [ACD/Index Name]
1-BROMO-1-ETHOXYCYCLOPROPANE|1-BROMO-1-ETHOXYCYCLOPROPANE
MFCD01941263

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 127.5±23.0 °C at 760 mmHg
    Vapour Pressure: 13.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.0±3.0 kJ/mol
    Flash Point: 46.9±23.8 °C
    Index of Refraction: 1.492
    Molar Refractivity: 32.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.41
    ACD/KOC (pH 5.5): 198.78
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.41
    ACD/KOC (pH 7.4): 198.78
    Polar Surface Area: 9 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 33.2±5.0 dyne/cm
    Molar Volume: 112.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  620.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3989.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -2.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0915
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.1707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3101
 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):  940 Pa (7.05 mm Hg)
  Log Koa (Koawin est  ): 4.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-009 
       Octanol/air (Koa) model:  1.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-007 
       Mackay model           :  2.55E-007 
       Octanol/air (Koa) model:  1.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4445 E-12 cm3/molecule-sec
      Half-Life =     7.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.5
      Log Koc:  1.097 

 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 = 1.121 (BCF = 13.21)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.685  hours
    Half-Life from Model Lake :      202.5  hours   (8.436 days)

 Removal In Wastewater Treatment:
    Total removal:               7.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                4.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.36            178          1000       
   Water     22.4            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 704 hr

    Click to predict properties on the Chemicalize site


    Advertisement