ChemSpider 2D Image | 5-[(4-Isopropylbenzyl)amino]-2-(4-morpholinyl)benzoic acid | C21H26N2O3

5-[(4-Isopropylbenzyl)amino]-2-(4-morpholinyl)benzoic acid

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID1430283

More details:

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

5-[(4-Isopropylbenzyl)amino]-2-(4-morpholinyl)benzoesäure [German] [ACD/IUPAC Name]
5-[(4-Isopropylbenzyl)amino]-2-(4-morpholinyl)benzoic acid [ACD/IUPAC Name]
5-[(4-Isopropylbenzyl)amino]-2-(morpholin-4-ium-4-yl)benzoate
5-[(4-Isopropylbenzyl)amino]-2-(morpholin-4-yl)benzoic acid
Acide 5-[(4-isopropylbenzyl)amino]-2-(4-morpholinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[[4-(1-methylethyl)phenyl]methyl]amino]-2-(4-morpholinyl)- [ACD/Index Name]
morpholinium, 4-[2-carboxy-4-[[[4-(1-methylethyl)phenyl]methyl]amino]phenyl]-, inner salt
2-(morpholin-4-ium-4-yl)-5-{[4-(propan-2-yl)benzyl]amino}benzoate
2-(MORPHOLIN-4-YL)-5-({[4-(PROPAN-2-YL)PHENYL]METHYL}AMINO)BENZOIC ACID
2-(morpholin-4-yl)-5-{[4-(propan-2-yl)benzyl]amino}benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 558.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 291.8±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 2.37
    ACD/KOC (pH 5.5): 13.17
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 1.67
    ACD/KOC (pH 7.4): 9.29
    Polar Surface Area: 62 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 295.5±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-010  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.2237
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.943E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0240
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   2.8694  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1346
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9042
 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):  4.25E-006 Pa (3.19E-008 mm Hg)
  Log Koa (Koawin est  ): 18.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  6.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.0339 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1339
      Log Koc:  3.127 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.655E+011  hours   (3.189E+010 days)
    Half-Life from Model Lake : 8.351E+012  hours   (3.479E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       2.09e-007       1.42         1000       
   Water     5.46            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.73e+003 hr

    Click to predict properties on the Chemicalize site


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