ChemSpider 2D Image | {[5-Bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy}acetic acid | C11H11BrN2O4

{[5-Bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy}acetic acid

  • Molecular FormulaC11H11BrN2O4
  • Average mass315.120 Da
  • Monoisotopic mass313.990204 Da
  • ChemSpider ID729521

More details:

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

{[5-Brom-3-cyan-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy}essigsäure [German] [ACD/IUPAC Name]
{[5-Bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]- [ACD/Index Name]
Acide {[5-bromo-3-cyano-4-(méthoxyméthyl)-6-méthyl-2-pyridinyl]oxy}acétique [French] [ACD/IUPAC Name]
(5-Bromo-3-cyano-4-methoxymethyl-6-methyl-pyridin-2-yloxy)-acetic acid
{[5-bromo-3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]oxy}acetic acid
2-((5-bromo-3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl)oxy)acetic acid
2-[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyloxy]acetic acid
2-{[5-BROMO-3-CYANO-4-(METHOXYMETHYL)-6-METHYLPYRIDIN-2-YL]OXY}ACETIC ACID

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

A3617/0153351 [DBID]
AN-648/42152304 [DBID]
MLS000063753 [DBID]
SMR000075536 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 429.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 213.8±27.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 65.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -1.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 68.2±5.0 dyne/cm
    Molar Volume: 194.0±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-006 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):  929.7
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0438e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.832E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -12.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5515
   Biowin2 (Non-Linear Model)     :   0.4753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3930
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1520
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 13.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7957 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (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 = 0.500 (BCF = 3.162)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.449E+010  hours   (3.937E+009 days)
    Half-Life from Model Lake : 1.031E+012  hours   (4.295E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.91e-007       20.1         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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