4,6-dimethylnicotinonitrile

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.781	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.78	ACD/LogD (pH 7.4):	1.78
ACD/BCF (pH 5.5):	13.22	ACD/BCF (pH 7.4):	13.28
ACD/KOC (pH 5.5):	220.66	ACD/KOC (pH 7.4):	221.65
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	36.68 Å²
Index of Refraction:	1.525	Molar Refractivity:	38.365 cm³
Molar Volume:	125.102 cm³	Polarizability:	15.209 10^-24cm³
Surface Tension:	45.6160011291504 dyne/cm	Density:	1.056 g/cm³
Flash Point:	97.174 °C	Enthalpy of Vaporization:	48.789 kJ/mol
Boiling Point:	250.612 °C at 760 mmHg	Vapour Pressure:	0.0209999997168779 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0286  (Modified Grain method)
    Subcooled liquid VP: 0.0473 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):  2851
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-008  atm-m3/mole
   Group Method:   7.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -5.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4565
   Biowin6 (MITI Non-Linear Model):   0.3405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 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):  6.31 Pa (0.0473 mm Hg)
  Log Koa (Koawin est  ): 6.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-007 
       Octanol/air (Koa) model:  2.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-005 
       Mackay model           :  3.81E-005 
       Octanol/air (Koa) model:  0.000163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7172 E-12 cm3/molecule-sec
      Half-Life =    14.913 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.76E-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 = 0.413 (BCF = 2.591)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9109  hours   (379.6 days)
    Half-Life from Model Lake : 9.947E+004  hours   (4145 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.748           358          1000       
   Water     35.3            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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