ChemSpider 2D Image | N-(4-Isopropylbenzyl)-4-(4-morpholinyl)aniline | C20H26N2O

N-(4-Isopropylbenzyl)-4-(4-morpholinyl)aniline

  • Molecular FormulaC20H26N2O
  • Average mass310.433 Da
  • Monoisotopic mass310.204498 Da
  • ChemSpider ID568057

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

(4-Isopropyl-benzyl)-(4-morpholin-4-yl-phenyl)-amine
Benzenemethanamine, 4-(1-methylethyl)-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-(4-Isopropylbenzyl)-4-(4-morpholinyl)anilin [German] [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-4-(4-morpholinyl)aniline [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-4-(4-morpholinyl)aniline [French] [ACD/IUPAC Name]
(4-isopropylbenzyl)(4-morpholin-4-ylphenyl)amine
{[4-(methylethyl)phenyl]methyl}(4-morpholin-4-ylphenyl)amine
4-(MORPHOLIN-4-YL)-N-{[4-(PROPAN-2-YL)PHENYL]METHYL}ANILINE
401610-91-1 [RN]
4-morpholin-4-yl-N-[(4-propan-2-ylphenyl)methyl]aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07021071 [DBID]
MLS000034343 [DBID]
SMR000014153 [DBID]
ZINC00806058 [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: 478.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 15.49
    ACD/KOC (pH 5.5): 96.32
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 313.67
    ACD/KOC (pH 7.4): 1950.17
    Polar Surface Area: 25 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 283.0±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    Subcooled liquid VP: 3.58E-006 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):  2.369
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.793E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -8.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1319
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0399  (months      )
   Biowin4 (Primary Survey Model) :   2.9252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3725
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2652
 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):  0.000477 Pa (3.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  1.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.7798 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.948 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498E+004
      Log Koc:  4.176 

 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 = 2.594 (BCF = 392.6)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+007  hours   (6.012E+005 days)
    Half-Life from Model Lake : 1.574E+008  hours   (6.558E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000408        0.898        1000       
   Water     8.17            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.81            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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