ChemSpider 2D Image | 4695 | C23H28N2O3

4695

  • Molecular FormulaC23H28N2O3
  • Average mass380.480 Da
  • Monoisotopic mass380.209991 Da
  • ChemSpider ID40146

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(±)-1-(tert-Butylamino)-3-[(2-methylindol-4-yl)oxy]-2-propanol Benzoate (Ester)
(±)1-[(1,1-Dimethylethyl)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanol Benzoate Ester
1-(tert-Butylamino)-3-((2-methyl-1H-indol-4-yl)oxy)propan-2-yl benzoate
1-(tert-Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate
1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(2-methyl-2-propanyl)amino]-2-propanyl benzoate [ACD/IUPAC Name]
1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(2-methyl-2-propanyl)amino]-2-propanyl-benzoat [German] [ACD/IUPAC Name]
2-(tert-butylamino)-1-{[(2-methyl-1H-indol-4-yl)oxy]methyl}ethyl benzoate
2-[(1,1-dimethylethyl)amino]-1-{[(2-methyl-1H-indol-4-yl)oxy]methyl}ethyl benzoate
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]-, benzoate (ester) [ACD/Index Name]
4695
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

62M70TYJ5G [DBID]
LT-31200 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 557.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.7±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: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 8.92
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 26.66
ACD/KOC (pH 7.4): 98.97
Polar Surface Area: 63 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 45.5±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  2.465
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.595 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.971E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0252
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1999  (months      )
   Biowin4 (Primary Survey Model) :   3.4311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3849
   Biowin6 (MITI Non-Linear Model):   0.0855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3360
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 16.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  2.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.8032 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.758 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.185E+005
      Log Koc:  5.503 

 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 = 3.107 (BCF = 1280)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.496E+010  hours   (1.873E+009 days)
    Half-Life from Model Lake : 4.905E+011  hours   (2.044E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       4.45e-006       0.892        1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr




                    

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