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Search term: VQKDOWCHFDCYAG-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | CHEMBRDG-BB 9070478 | C13H14N2O

CHEMBRDG-BB 9070478

  • Molecular FormulaC13H14N2O
  • Average mass214.263 Da
  • Monoisotopic mass214.110611 Da
  • ChemSpider ID498021

More details:






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

104768-35-6 [RN]
2-{[(4-Methyl-2-pyridinyl)amino]methyl}phenol [ACD/IUPAC Name]
2-{[(4-Methyl-2-pyridinyl)amino]methyl}phenol [German] [ACD/IUPAC Name]
2-{[(4-Méthyl-2-pyridinyl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
CHEMBRDG-BB 9070478
MFCD00087515 [MDL number]
Phenol, 2-[[(4-methyl-2-pyridinyl)amino]methyl]- [ACD/Index Name]
2-(((4-METHYL-2-PYRIDINYL)AMINO)METHYL)PHENOL
2-(((4-Methylpyridin-2-yl)amino)methyl)phenol
2-([(4-Methyl-2-pyridinyl)amino]methyl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05346700 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 394.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 192.1±25.1 °C
Index of Refraction: 1.655
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 44.12
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 63.88
ACD/KOC (pH 7.4): 643.07
Polar Surface Area: 45 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 177.5±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  928.6
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  346.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.044E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -11.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4277
   Biowin2 (Non-Linear Model)     :   0.1097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0090
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2329
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 14.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6973 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7002
      Log Koc:  3.845 

 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 = 1.265 (BCF = 18.4)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+010  hours   (7.043E+008 days)
    Half-Life from Model Lake : 1.844E+011  hours   (7.684E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       4.31e-007       3.63         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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