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Search term: 101990-69-6 (Found by approved synonym)
ChemSpider 2D Image | 2,6-dichloro-4-pyridinemethanol | C6H5Cl2NO

2,6-dichloro-4-pyridinemethanol

  • Molecular FormulaC6H5Cl2NO
  • Average mass178.016 Da
  • Monoisotopic mass176.974823 Da
  • ChemSpider ID2073731

More details:

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

(2,6-Dichlor-4-pyridinyl)methanol [German] [ACD/IUPAC Name]
(2,6-Dichloro-4-pyridinyl)methanol [ACD/IUPAC Name]
(2,6-Dichloro-4-pyridinyl)méthanol [French] [ACD/IUPAC Name]
(2,6-Dichloro-4-pyridyl)methanol
(2,6-dichloropyridin-4-yl)methanol
101990-69-6 [RN]
2,6-dichloro-4-pyridinemethanol
4-Pyridinemethanol, 2,6-dichloro- [ACD/Index Name]
4-Pyridinemethanol,2,6-dichloro-
(2,6-dichloro-4-pyridyl)methan-1-ol
More...

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

MFCD00052638 [DBID]
CCRIS 4693 [DBID]
ZINC01494995 [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: 313.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 143.6±26.5 °C
Index of Refraction: 1.589
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.86
ACD/KOC (pH 5.5): 138.11
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.86
ACD/KOC (pH 7.4): 138.10
Polar Surface Area: 33 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 120.4±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000331  (Modified Grain method)
    Subcooled liquid VP: 0.000798 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):  5574
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32767 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -4.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3021
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2833
   Biowin6 (MITI Non-Linear Model):   0.0838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6072
 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):  0.106 Pa (0.000798 mm Hg)
  Log Koa (Koawin est  ): 5.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8640 E-12 cm3/molecule-sec
      Half-Life =     2.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.08
      Log Koc:  1.614 

 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 = -0.444 (BCF = 0.3594)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1257  hours   (52.39 days)
    Half-Life from Model Lake : 1.383E+004  hours   (576.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            66.4         1000       
   Water     44.5            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0984          8.1e+003     0          
     Persistence Time: 700 hr

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