ChemSpider 2D Image | 3-(Bromomethyl)oxetane | C4H7BrO

3-(Bromomethyl)oxetane

  • Molecular FormulaC4H7BrO
  • Average mass151.002 Da
  • Monoisotopic mass149.968018 Da
  • ChemSpider ID14487156

More details:






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

1374014-30-8 [RN]
3-(Brommethyl)oxetan [German] [ACD/IUPAC Name]
3-(Bromomethyl)oxetane [ACD/IUPAC Name]
3-(Bromométhyl)oxétane [French] [ACD/IUPAC Name]
MFCD20278240 [MDL number]
Oxetane, 3-(bromomethyl)- [ACD/Index Name]
[1374014-30-8] [RN]
3-(BROMOMETHYL)OXETANE|3-(BROMOMETHYL)OXETANE
3-Bromomethyl-oxetane
AGN-PC-02PBPO
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 160.4±15.0 °C at 760 mmHg
    Vapour Pressure: 3.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.1±3.0 kJ/mol
    Flash Point: 61.6±21.5 °C
    Index of Refraction: 1.491
    Molar Refractivity: 27.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.92
    ACD/KOC (pH 5.5): 74.88
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.92
    ACD/KOC (pH 7.4): 74.88
    Polar Surface Area: 9 Å2
    Polarizability: 11.0±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 96.3±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) =  1.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  137.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -35.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.84  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  7000
           log Kow used: 1.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25513 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.72E-006  atm-m3/mole
       Group Method:   2.39E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.509E-004 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.21  (KowWin est)
      Log Kaw used:  -3.401  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.611
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2821
       Biowin2 (Non-Linear Model)     :   0.0009
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8858  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6555  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4624
       Biowin6 (MITI Non-Linear Model):   0.1514
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7633
     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):  1.09E+003 Pa (8.17 mm Hg)
      Log Koa (Koawin est  ): 4.611
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.75E-009 
           Octanol/air (Koa) model:  1E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.95E-008 
           Mackay model           :  2.2E-007 
           Octanol/air (Koa) model:  8.02E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.7708 E-12 cm3/molecule-sec
          Half-Life =     2.242 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.904 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.6E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.283
          Log Koc:  0.918 
    
     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 = 0.229 (BCF = 1.695)
           log Kow used: 1.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      75.27  hours   (3.136 days)
        Half-Life from Model Lake :      924.2  hours   (38.51 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.45  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  percent
        Total to Air:                0.54  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       4.48            53.8         1000       
       Water     40.9            360          1000       
       Soil      54.6            720          1000       
       Sediment  0.0863          3.24e+003    0          
         Persistence Time: 364 hr
    
    
    
    
                        

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