ChemSpider 2D Image | eproxindine | C23H29N3O3

eproxindine

  • Molecular FormulaC23H29N3O3
  • Average mass395.495 Da
  • Monoisotopic mass395.220886 Da
  • ChemSpider ID49635

More details:






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

(±)-N-(3-(Diethylamino)-2-hydroxypropyl)-3-methoxy-1-phenylindole-2-carboxamide
1H-Indole-2-carboxamide, N-[3-(diethylamino)-2-hydroxypropyl]-3-methoxy-1-phenyl- [ACD/Index Name]
288-591-3 [EINECS]
5310
83200-08-2 [RN]
E229K2HE7F
eproxindine [INN]
Eproxindine, (R)-
Eproxindine, (S)-
N-[3-(Diethylamino)-2-hydroxypropyl]-3-methoxy-1-phenyl-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
More...

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

KC 3791 [DBID]
LO45PS4R3X [DBID]
M001LD1G9B [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.0±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 12.93
Polar Surface Area: 67 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 341.9±7.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-016  (Modified Grain method)
    Subcooled liquid VP: 1.96E-013 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):  4.193
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.062E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -21.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9829
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1400  (months      )
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1559
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4372
 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):  2.61E-011 Pa (1.96E-013 mm Hg)
  Log Koa (Koawin est  ): 24.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  1.52E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.2307 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.124 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.826E+004
      Log Koc:  4.261 

 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 = 1.257 (BCF = 18.07)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+020  hours   (5.012E+018 days)
    Half-Life from Model Lake : 1.312E+021  hours   (5.468E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       3.74e-010       0.804        1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.614           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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