InChI=1/C11H10N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8,11,14H

Inherent Properties, Identifiers and References

ChemSpider ID:	106130
Empirical Formula:	C₁₁H₁₀N₂O
Molecular Weight:	186.2099
Nominal Mass:	186 Da
Average Mass:	186.2099 Da
Monoisotopic Mass:	186.079313 Da

Systematic Name:

dipyridin-2-ylmethanol

SMILES:

OC(c1ncccc1)c2ncccc2 Copy

InChI:

InChI=1/C11H10N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8,11,14H Copy

InChIKey:

XMKKDBULSAMYCJ-UHFFFAOYAQ

Std. InChI:

InChI=1S/C11H10N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8,11,14H Copy

Std. InChIKey:

XMKKDBULSAMYCJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	-0.24	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.25	ACD/LogD (pH 7.4):	-0.24
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	17.23	ACD/KOC (pH 7.4):	17.56
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	35.01 Å²
Index of Refraction:	1.61	Molar Refractivity:	53.28 cm³
Molar Volume:	153.5 cm³	Polarizability:	21.12 10^-24cm³
Surface Tension:	57 dyne/cm	Density:	1.212 g/cm³
Flash Point:	160.7 °C	Enthalpy of Vaporization:	61.83 kJ/mol
Boiling Point:	342.1 °C at 760 mmHg	Vapour Pressure:	2.96E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-006  (Modified Grain method)
    Subcooled liquid VP: 2.76E-005 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):  5.323e+005
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3552e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -11.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5085
   Biowin2 (Non-Linear Model)     :   0.1426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3083
   Biowin6 (MITI Non-Linear Model):   0.1762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5206
 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):  0.00368 Pa (2.76E-005 mm Hg)
  Log Koa (Koawin est  ): 12.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000815 
       Octanol/air (Koa) model:  0.427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0286 
       Mackay model           :  0.0612 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6856 E-12 cm3/molecule-sec
      Half-Life =     1.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.5
      Log Koc:  2.761 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+010  hours   (1.106E+009 days)
    Half-Life from Model Lake : 2.896E+011  hours   (1.206E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.27e-007       29.5         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 992 hr

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