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Search term: 85331-33-5 (Found by approved synonym)
ChemSpider 2D Image | 2-Cyano-3,5-dichloropyridine | C6H2Cl2N2

2-Cyano-3,5-dichloropyridine

  • Molecular FormulaC6H2Cl2N2
  • Average mass172.999 Da
  • Monoisotopic mass171.959503 Da
  • ChemSpider ID2050201

More details:

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

2-Cyano-3,5-dichloropyridine
2-Pyridinecarbonitrile, 3,5-dichloro- [ACD/Index Name]
3,5-Dichlor-2-pyridincarbonitril [German] [ACD/IUPAC Name]
3,5-Dichloro-2-cyanopyridine
3,5-Dichloro-2-pyridinecarbonitrile [ACD/IUPAC Name]
3,5-Dichloro-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3,5-dichloropyridine-2-carbonitrile
85331-33-5 [RN]
[85331-33-5] [RN]
2-Cyano-3,5-dichloropyridine, 3,5-Dichloropicolinonitrile
More...

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

MFCD03788758 [DBID]
CCRIS 4693 [DBID]
ZINC02510829 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar L19723
      26-36/37 Alfa Aesar L19723
      6.1 Alfa Aesar L19723
      H302-H312-H332-H315-H319-H335 Alfa Aesar L19723
      HARMFUL / IRRITANT Alfa Aesar L19723
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L19723
      Warning Alfa Aesar L19723

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

Density: 1.5±0.1 g/cm3
Boiling Point: 271.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 118.2±25.9 °C
Index of Refraction: 1.587
Molar Refractivity: 38.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.87
ACD/KOC (pH 5.5): 179.16
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.87
ACD/KOC (pH 7.4): 179.16
Polar Surface Area: 37 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 115.4±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00716  (Modified Grain method)
    Subcooled liquid VP: 0.0157 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):  1284
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6609.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -5.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4528
   Biowin2 (Non-Linear Model)     :   0.3839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1071  (months      )
   Biowin4 (Primary Survey Model) :   3.1835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2644
   Biowin6 (MITI Non-Linear Model):   0.0525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4817
 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):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 7.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  7.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.000561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0323 E-12 cm3/molecule-sec
      Half-Life =   330.842 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.8
      Log Koc:  2.420 

 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 = 0.563 (BCF = 3.658)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+004  hours   (858 days)
    Half-Life from Model Lake : 2.247E+005  hours   (9364 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.31            7.94e+003    1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


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