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Search term: 849795-05-7 (Found by synonym)
ChemSpider 2D Image | (6,6''-Dimethyl-2,2':6',2''-terpyridin-4'-yl)methanol | C18H17N3O

(6,6''-Dimethyl-2,2':6',2''-terpyridin-4'-yl)methanol

  • Molecular FormulaC18H17N3O
  • Average mass291.347 Da
  • Monoisotopic mass291.137177 Da
  • ChemSpider ID9429841

More details:

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

(6,6''-Dimethyl-2,2':6',2''-terpyridin-4'-yl)methanol [ACD/IUPAC Name]
(6,6''-Dimethyl-2,2':6',2''-terpyridin-4'-yl)methanol [German] [ACD/IUPAC Name]
(6,6''-Diméthyl-2,2':6',2''-terpyridin-4'-yl)méthanol [French] [ACD/IUPAC Name]
[2,2':6',2''-Terpyridine]-4'-methanol, 6,6''-dimethyl- [ACD/Index Name]
6,6''-Dimethyl-4'-hydroxymethyl-2,2':6',2''-terpyridine
849795-05-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 226.1±27.3 °C
Index of Refraction: 1.615
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 27.71
ACD/KOC (pH 5.5): 324.01
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.07
ACD/KOC (pH 7.4): 538.64
Polar Surface Area: 59 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 246.0±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 9.01E-010 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):  208
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-018  atm-m3/mole
   Group Method:   7.92E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.230E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -15.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4132
   Biowin2 (Non-Linear Model)     :   0.0225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9231  (months      )
   Biowin4 (Primary Survey Model) :   3.3636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0010
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3777
 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):  1.2E-007 Pa (9.01E-010 mm Hg)
  Log Koa (Koawin est  ): 17.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25 
       Octanol/air (Koa) model:  2.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8118 E-12 cm3/molecule-sec
      Half-Life =     1.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.862E+004
      Log Koc:  4.768 

 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 = 0.292 (BCF = 1.959)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.262E+015  hours   (5.258E+013 days)
    Half-Life from Model Lake : 1.377E+016  hours   (5.736E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       7.05e-009       26.2         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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