ChemSpider 2D Image | 1-(6-Amino-3-pyridinyl)-2-[(4-phenyl-2-butanyl)amino]ethanol | C17H23N3O

1-(6-Amino-3-pyridinyl)-2-[(4-phenyl-2-butanyl)amino]ethanol

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID113829

More details:

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

1-(6-Amino-3-pyridinyl)-2-[(4-phenyl-2-butanyl)amino]ethanol [ACD/IUPAC Name]
1-(6-Amino-3-pyridinyl)-2-[(4-phenyl-2-butanyl)amino]ethanol [German] [ACD/IUPAC Name]
1-(6-Amino-3-pyridinyl)-2-[(4-phényl-2-butanyl)amino]éthanol [French] [ACD/IUPAC Name]
103583-08-0 [RN]
3-Pyridinemethanol, 6-amino-α-[[(1-methyl-3-phenylpropyl)amino]methyl]- [ACD/Index Name]
3-Pyridinemethanol, 6-amino-α-(((1-methyl-3-phenylpropyl)amino)methyl)-
6-amino-α-(((1-methyl-3-phenylpropyl)amino)methyl)-3-pyridine methanol
6-Amino-α-(((1-methyl-3-phenylpropyl)amino)methyl)-3-pyridinemethanol
L 644,969

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

L 644969 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 255.6±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.27
Polar Surface Area: 71 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 251.9±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):  435.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-008 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):  2296
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3362e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.425E-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:  -15.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7187
   Biowin2 (Non-Linear Model)     :   0.5037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0848
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6820
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 17.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  1.42E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5226 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2982
      Log Koc:  3.475 

 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 = 1.958)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+014  hours   (7.243E+012 days)
    Half-Life from Model Lake : 1.896E+015  hours   (7.901E+013 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       3.46e-009       1.88         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement