ChemSpider 2D Image | Ubisindine | C20H24N2O

Ubisindine

  • Molecular FormulaC20H24N2O
  • Average mass308.417 Da
  • Monoisotopic mass308.188873 Da
  • ChemSpider ID147367

More details:

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

1H-Isoindol-1-one, 2-[2-(diethylamino)ethyl]-2,3-dihydro-3-phenyl- [ACD/Index Name]
2-(2-(Diethylamino)ethyl)-2,3-dihydro-3-phenyl-1H-isoindol-1-one
2-(2-(Diethylamino)ethyl)-3-phenylisoindolin-1-one
2-(2-(Diethylamino)ethyl)-3-phenylphthalimidine
2-[2-(Diethylamino)ethyl]-3-phenyl-1-isoindolinon [German] [ACD/IUPAC Name]
2-[2-(Diethylamino)ethyl]-3-phenyl-1-isoindolinone [ACD/IUPAC Name]
2-[2-(Diéthylamino)éthyl]-3-phényl-1-isoindolinone [French] [ACD/IUPAC Name]
2-[2-(Diethylamino)ethyl]-3-phenylisoindolin-1-one
26070-78-0 [RN]
FV251T245M
More...

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

4116 [DBID]
08MDJ6JM23 [DBID]
Bu 232 [DBID]
ORB11GDV9P [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 181.0±21.1 °C
Index of Refraction: 1.580
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.61
Polar Surface Area: 24 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 281.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 5.43E-007 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):  30.89
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -10.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7337
   Biowin2 (Non-Linear Model)     :   0.7102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2306  (months      )
   Biowin4 (Primary Survey Model) :   3.3251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0991
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4694
 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):  7.24E-005 Pa (5.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0346 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.141E+004
      Log Koc:  4.788 

 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 = 1.599 (BCF = 39.73)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.809E+009  hours   (1.171E+008 days)
    Half-Life from Model Lake : 3.065E+010  hours   (1.277E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       5.61e-006       2            1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement