ChemSpider 2D Image | 2-Chloro-4,6-dimethylnicotinonitrile | C8H7ClN2

2-Chloro-4,6-dimethylnicotinonitrile

  • Molecular FormulaC8H7ClN2
  • Average mass166.608 Da
  • Monoisotopic mass166.029770 Da
  • ChemSpider ID193892

More details:

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

14237-71-9 [RN]
2-Chlor-4,6-dimethylnicotinonitril [German] [ACD/IUPAC Name]
2-Chloro-3-cyano-4,6-dimethylpyridine
2-Chloro-4,6-dimethylnicotinonitrile [ACD/IUPAC Name]
2-Chloro-4,6-diméthylnicotinonitrile [French] [ACD/IUPAC Name]
2-chloro-4,6-dimethylpyridine-3-carbonitrile
3-Pyridinecarbonitrile, 2-chloro-4,6-dimethyl- [ACD/Index Name]
[14237-71-9] [RN]
1312765-78-8 [RN]
1-acetylindoline-5-carboxylic acid
More...

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

MFCD00051676 [DBID]
A2586/0110174 [DBID]
AC-907/25014202 [DBID]
CCRIS 4693 [DBID]
EU-0030011 [DBID]
MLS000417104 [DBID]
NSC10732 [DBID]
SMR000264363 [DBID]
ZINC00053864 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 305.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.5±26.5 °C
Index of Refraction: 1.547
Molar Refractivity: 43.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.97
ACD/KOC (pH 5.5): 307.31
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.97
ACD/KOC (pH 7.4): 307.31
Polar Surface Area: 37 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 136.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00465  (Modified Grain method)
    Subcooled liquid VP: 0.0112 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):  568.1
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  795.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -3.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7476
   Biowin2 (Non-Linear Model)     :   0.9420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1781  (months      )
   Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3519
   Biowin6 (MITI Non-Linear Model):   0.1198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2359
 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):  1.49 Pa (0.0112 mm Hg)
  Log Koa (Koawin est  ): 5.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-006 
       Octanol/air (Koa) model:  1.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-005 
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  1.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5852 E-12 cm3/molecule-sec
      Half-Life =    18.277 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.5
      Log Koc:  2.638 

 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 = 0.910 (BCF = 8.124)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      196.1  hours   (8.17 days)
    Half-Life from Model Lake :       2247  hours   (93.64 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            439          1000       
   Water     27.9            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 1.13e+003 hr

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