ChemSpider 2D Image | 2-{2-[(4-Isopropylphenyl)amino]-2-oxoethyl}isoquinolinium | C20H21N2O

2-{2-[(4-Isopropylphenyl)amino]-2-oxoethyl}isoquinolinium

  • Molecular FormulaC20H21N2O
  • Average mass305.393 Da
  • Monoisotopic mass305.164825 Da
  • ChemSpider ID2615323

  • Charge - Charge

More details:

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

2-{2-[(4-Isopropylphenyl)amino]-2-oxoethyl}isochinolinium [German] [ACD/IUPAC Name]
2-{2-[(4-Isopropylphényl)amino]-2-oxoéthyl}isoquinoléinium [French] [ACD/IUPAC Name]
2-{2-[(4-Isopropylphenyl)amino]-2-oxoethyl}isoquinolinium [ACD/IUPAC Name]
Isoquinolinium, 2-[2-[[4-(1-methylethyl)phenyl]amino]-2-oxoethyl]- [ACD/Index Name]

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

ZINC02544904 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.42
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.42
Polar Surface Area: 33 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-010  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  0.5745
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.474 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.155E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0611
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9960
 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):  5.44E-006 Pa (4.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.551 
       Octanol/air (Koa) model:  269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4168 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.807E+004
      Log Koc:  4.945 

 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 = 3.175 (BCF = 1498)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.281E+008  hours   (1.784E+007 days)
    Half-Life from Model Lake :  4.67E+009  hours   (1.946E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.000444        9.72         1000       
   Water     7.99            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  19.5            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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