ChemSpider 2D Image | [(4-ISOPROPYLPHENYL)METHYL](PYRIDIN-3-YLMETHYL)AMINE | C16H20N2

[(4-ISOPROPYLPHENYL)METHYL](PYRIDIN-3-YLMETHYL)AMINE

  • Molecular FormulaC16H20N2
  • Average mass240.343 Da
  • Monoisotopic mass240.162643 Da
  • ChemSpider ID834797

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

[(4-ISOPROPYLPHENYL)METHYL](PYRIDIN-3-YLMETHYL)AMINE
{[4-(PROPAN-2-YL)PHENYL]METHYL}[(PYRIDIN-3-YL)METHYL]AMINE
1-(4-Isopropylphenyl)-N-(3-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)-N-(3-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-(4-Isopropylphényl)-N-(3-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)-N-(pyridin-3-ylmethyl)methanamine
3-Pyridinemethanamine, N-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
725226-26-6 [RN]
N-[[4-(1-Methylethyl)phenyl]methyl]-3-pyridinemethanamine
(4-ISOPROPYL BENZYL)(PYRIDIN-3-YL METHYL)AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04601339 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 365.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.9±23.7 °C
Index of Refraction: 1.561
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.74
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 28.94
ACD/KOC (pH 7.4): 279.28
Polar Surface Area: 25 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 235.1±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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):  1.1e+004
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1378.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.865E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -7.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6871
   Biowin2 (Non-Linear Model)     :   0.4121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0577
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6358
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 11.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  0.0308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3968 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.071E+005
      Log Koc:  5.030 

 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 = 1.729 (BCF = 53.57)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.289E+006  hours   (1.37E+005 days)
    Half-Life from Model Lake : 3.588E+007  hours   (1.495E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00207         2.87         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.398           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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