ChemSpider 2D Image | 5-Bromo-2-(cyclopropylmethoxy)pyridine | C9H10BrNO

5-Bromo-2-(cyclopropylmethoxy)pyridine

  • Molecular FormulaC9H10BrNO
  • Average mass228.086 Da
  • Monoisotopic mass226.994568 Da
  • ChemSpider ID10666089

More details:

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

494772-02-0 [RN]
5-Brom-2-(cyclopropylmethoxy)pyridin [German] [ACD/IUPAC Name]
5-Bromo-2-(cyclopropylmethoxy)pyridine [ACD/IUPAC Name]
5-Bromo-2-(cyclopropylméthoxy)pyridine [French] [ACD/IUPAC Name]
Pyridine, 5-bromo-2-(cyclopropylmethoxy)- [ACD/Index Name]
[494772-02-0] [RN]
5-Bromo-2-cyclopropylmethoxy-pyridine
MFCD13190758
PY-1190

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

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 267.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 115.3±21.8 °C
    Index of Refraction: 1.579
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.94
    ACD/KOC (pH 5.5): 555.44
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.95
    ACD/KOC (pH 7.4): 555.52
    Polar Surface Area: 22 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 152.1±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00393  (Modified Grain method)
    Subcooled liquid VP: 0.00936 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):  30.87
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2238.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.821E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5060
   Biowin2 (Non-Linear Model)     :   0.2145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4881
   Biowin6 (MITI Non-Linear Model):   0.3634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1943
 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):  1.25 Pa (0.00936 mm Hg)
  Log Koa (Koawin est  ): 7.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-006 
       Octanol/air (Koa) model:  1.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.68E-005 
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4393 E-12 cm3/molecule-sec
      Half-Life =     1.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1223
      Log Koc:  3.087 

 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 = 2.009 (BCF = 102)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      568.4  hours   (23.68 days)
    Half-Life from Model Lake :       6327  hours   (263.6 days)

 Removal In Wastewater Treatment:
    Total removal:              13.57  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.30  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.877           30.4         1000       
   Water     17.5            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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