ChemSpider 2D Image | 1-(Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanyl benzoate | C23H28N2O3

1-(Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanyl benzoate

  • Molecular FormulaC23H28N2O3
  • Average mass380.480 Da
  • Monoisotopic mass380.209991 Da
  • ChemSpider ID96886

More details:

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

1-(Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanyl benzoate [ACD/IUPAC Name]
1-(Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanyl-benzoat [German] [ACD/IUPAC Name]
2-Propanol, 1-(butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-, benzoate (ester) [ACD/Index Name]
Benzoate de 1-(butylamino)-3-[(2-méthyl-1H-indol-4-yl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
1-(BUTYLAMINO)-3-[(2-METHYL-1H-INDOL-4-YL)OXY]PROPAN-2-YL BENZOATE
69010-88-4 [RN]
71308-35-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 296.8±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 5.77
ACD/KOC (pH 5.5): 18.29
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 166.80
ACD/KOC (pH 7.4): 528.83
Polar Surface Area: 63 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 332.7±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1.981
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-014  atm-m3/mole
   Group Method:   4.99E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.260E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -11.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3175
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4647
   Biowin6 (MITI Non-Linear Model):   0.1796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 17.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  2.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.7145 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.609 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.909E+005
      Log Koc:  5.691 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.193 (BCF = 1559)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.289E+010  hours   (9.536E+008 days)
    Half-Life from Model Lake : 2.497E+011  hours   (1.04E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       2.61e-005       0.854        1000       
   Water     7.84            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  20.4            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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