ChemSpider 2D Image | 3353 | C23H29N3O2

3353

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID3193

More details:






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

1H-Isoindol-1-one, 2-ethyl-2,3-dihydro-3-[[4-[2-(1-piperidinyl)ethoxy]phenyl]amino]- [ACD/Index Name]
21590-92-1 [RN]
244-463-9 [EINECS]
2-Ethyl-2,3-dihydro-3-((4-(2-(1-piperidinyl)ethoxy)phenyl)amino)-1H-isoindol-1-one
2-Ethyl-2,3-dihydro-3-[[4-[2-(1-piperidinyl)ethoxy]phenyl]amino]-1H-isoindol-1-one
2-Ethyl-3-({4-[2-(1-piperidinyl)ethoxy]phenyl}amino)-1-isoindolinon [German] [ACD/IUPAC Name]
2-Ethyl-3-({4-[2-(1-piperidinyl)ethoxy]phenyl}amino)-1-isoindolinone [ACD/IUPAC Name]
2-Éthyl-3-({4-[2-(1-pipéridinyl)éthoxy]phényl}amino)-1-isoindolinone [French] [ACD/IUPAC Name]
2-Ethyl-3-({4-[2-(piperidin-1-yl)ethoxy]phenyl}amino)isoindolin-1-one
2-Ethyl-3-(b-piperidino-p-phenetidino)phthalimidine
More...

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

K 2680 [DBID]
D01359 [DBID]
O8IPV91Z3A [DBID]
Q000R4RF8Z [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 53.10
Polar Surface Area: 45 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 322.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-010  (Modified Grain method)
    MP  (exp database):  106.5 deg C
    Subcooled liquid VP: 5.45E-009 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):  19.49
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4699
   Biowin2 (Non-Linear Model)     :   0.1721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8584  (months      )
   Biowin4 (Primary Survey Model) :   3.1864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0343
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2385
 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):  7.27E-007 Pa (5.45E-009 mm Hg)
  Log Koa (Koawin est  ): 15.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13 
       Octanol/air (Koa) model:  843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.4720 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.746E+004
      Log Koc:  4.574 

 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 = 1.394 (BCF = 24.78)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+011  hours   (1.271E+010 days)
    Half-Life from Model Lake : 3.327E+012  hours   (1.386E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       2.38e-007       1.09         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form