ChemSpider 2D Image | 3-Chloro-N-(4-isopropylbenzyl)-4-(4-morpholinyl)aniline | C20H25ClN2O

3-Chloro-N-(4-isopropylbenzyl)-4-(4-morpholinyl)aniline

  • Molecular FormulaC20H25ClN2O
  • Average mass344.878 Da
  • Monoisotopic mass344.165527 Da
  • ChemSpider ID3046351

More details:

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

3-Chlor-N-(4-isopropylbenzyl)-4-(4-morpholinyl)anilin [German] [ACD/IUPAC Name]
3-Chloro-N-(4-isopropylbenzyl)-4-(4-morpholinyl)aniline [ACD/IUPAC Name]
3-Chloro-N-(4-isopropylbenzyl)-4-(4-morpholinyl)aniline [French] [ACD/IUPAC Name]
3-Chloro-N-(4-isopropylbenzyl)-4-(morpholin-4-yl)aniline
Benzenemethanamine, N-[3-chloro-4-(4-morpholinyl)phenyl]-4-(1-methylethyl)- [ACD/Index Name]
(3-chloro-4-morpholin-4-ylphenyl)(4-isopropylbenzyl)amine
(3-Chloro-4-morpholin-4-yl-phenyl)-(4-isopropyl-benzyl)-amine
356076-85-2 [RN]
3-chloro-4-(morpholin-4-yl)-N-[4-(propan-2-yl)benzyl]aniline
3-CHLORO-4-(MORPHOLIN-4-YL)-N-{[4-(PROPAN-2-YL)PHENYL]METHYL}ANILINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04113112 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 504.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.0±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 473.53
    ACD/KOC (pH 5.5): 1695.07
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2798.84
    ACD/KOC (pH 7.4): 10018.91
    Polar Surface Area: 25 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 294.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.4161
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.904E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -8.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3308
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7571  (months      )
   Biowin4 (Primary Survey Model) :   2.7102  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4770
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5720
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 13.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  9.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.7137 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.477E+004
      Log Koc:  4.394 

 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 = 3.090 (BCF = 1231)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.052E+007  hours   (8.548E+005 days)
    Half-Life from Model Lake : 2.238E+008  hours   (9.325E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000388        1.59         1000       
   Water     6.49            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

    Click to predict properties on the Chemicalize site


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