ChemSpider 2D Image | 1-(4-Isopropylphenyl)-N-(4-methoxybenzyl)methanamine | C18H23NO

1-(4-Isopropylphenyl)-N-(4-methoxybenzyl)methanamine

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID696388

More details:

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

[(4-ISOPROPYLPHENYL)METHYL][(4-METHOXYPHENYL)METHYL]AMINE
[(4-METHOXYPHENYL)METHYL]({[4-(PROPAN-2-YL)PHENYL]METHYL})AMINE
1-(4-Isopropylphenyl)-N-(4-methoxybenzyl)methanamin [German] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)-N-(4-methoxybenzyl)methanamine [ACD/IUPAC Name]
1-(4-Isopropylphényl)-N-(4-méthoxybenzyl)méthanamine [French] [ACD/IUPAC Name]
436088-69-6 [RN]
4-Methoxy-N-[[4-(1-methylethyl)phenyl]methyl]benzenemethanamine
Benzenemethanamine, N-[(4-methoxyphenyl)methyl]-4-(1-methylethyl)- [ACD/Index Name]
(4-isopropylbenzyl)(4-methoxybenzyl)amine
(4-isopropylbenzyl)-(4-methoxybenzyl)amine
More...

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

BAS 04444881 [DBID]
MFCD03119782 [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: 383.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 165.1±13.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.12
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 13.98
    ACD/KOC (pH 7.4): 73.61
    Polar Surface Area: 21 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 265.8±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-006  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  15.53
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0851
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0932
 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):  0.00692 Pa (5.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000434 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0154 
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5057 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.622E+004
      Log Koc:  4.882 

 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 = 2.981 (BCF = 956.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.688E+004  hours   (3203 days)
    Half-Life from Model Lake : 8.388E+005  hours   (3.495E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0403          2.22         1000       
   Water     11.3            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  16              8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement