ChemSpider 2D Image | 3-Bromo-2-ethoxytetrahydro-2H-pyran | C7H13BrO2

3-Bromo-2-ethoxytetrahydro-2H-pyran

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID188648

More details:






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

2H-Pyran, 3-bromo-2-ethoxytetrahydro- [ACD/Index Name]
3-Brom-2-ethoxytetrahydro-2H-pyran [German] [ACD/IUPAC Name]
3-Bromo-2-ethoxytetrahydro-2H-pyran [ACD/IUPAC Name]
3-Bromo-2-éthoxytétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
3-bromotetrahydro-2h-pyran-2-yl ethyl ether
2H-Pyran, 3-bromo-2-ethoxytetrahydro-, cis-
2H-Pyran, 3-bromo-2-ethoxytetrahydro-, trans-
39150-42-0 [RN]
3-Bromo-2-ethoxy-tetrahydropyran
3-Bromotetrahydro-2H-pyran-2-yl ethyl ether, cis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-19972 [DBID]
BRN 0104613 [DBID]
NCI60_005891 [DBID]
NSC619971 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 231.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 92.6±22.8 °C
Index of Refraction: 1.481
Molar Refractivity: 43.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.05
ACD/KOC (pH 5.5): 154.90
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.05
ACD/KOC (pH 7.4): 154.90
Polar Surface Area: 18 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 153.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.204  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1026
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7879.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-006  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.470E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -4.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0929
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3237
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3459
 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):  25.3 Pa (0.19 mm Hg)
  Log Koa (Koawin est  ): 6.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  4.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-006 
       Mackay model           :  9.47E-006 
       Octanol/air (Koa) model:  3.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1961 E-12 cm3/molecule-sec
      Half-Life =     0.955 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.727 (BCF = 5.337)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      848.1  hours   (35.34 days)
    Half-Life from Model Lake :       9373  hours   (390.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            22.9         1000       
   Water     33.5            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 787 hr




                    

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