ChemSpider 2D Image | Caroverine | C22H27N3O2

Caroverine

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID59135

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1-(2-(Diethylamino)ethyl)-3-(p-methoxybenzyl)-2(1H)-quinoxalinone
1-(Diethylaminoethyl)-3-(p-methoxybenzyl)dihydro-2-quinoxalone
1-[2-(Diethylamino)ethyl]-3-(4-methoxybenzyl)-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
1-[2-(Diethylamino)ethyl]-3-(4-methoxybenzyl)-2(1H)-quinoxalinone [ACD/IUPAC Name]
1-[2-(Diéthylamino)éthyl]-3-(4-méthoxybenzyl)-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
1-[2-(Diethylamino)ethyl]-3-(4-methoxybenzyl)quinoxalin-2(1H)-one
1-[2-(Diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2(1H)-quinoxalinone
2(1H)-Quinoxalinone, 1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
23465-76-1 [RN]
Caroverina [Spanish]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3254 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 521.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 269.0±32.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.68
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 6.20
    ACD/KOC (pH 7.4): 37.80
    Polar Surface Area: 45 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 328.5±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) =  3.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  507.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
        Subcooled liquid VP: 1.77E-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):  5.647
           log Kow used: 3.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.2251 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.39E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.388E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.45  (KowWin est)
      Log Kaw used:  -10.245  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.695
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7650
       Biowin2 (Non-Linear Model)     :   0.7526
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9495  (months      )
       Biowin4 (Primary Survey Model) :   3.2465  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0708
       Biowin6 (MITI Non-Linear Model):   0.0172
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6486
     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):  2.36E-006 Pa (1.77E-008 mm Hg)
      Log Koa (Koawin est  ): 13.695
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.27 
           Octanol/air (Koa) model:  12.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.979 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 143.3928 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.895 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.77E+004
          Log Koc:  4.890 
    
     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 = 1.957 (BCF = 90.49)
           log Kow used: 3.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.053E+008  hours   (3.355E+007 days)
        Half-Life from Model Lake : 8.785E+009  hours   (3.66E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.94  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.77  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       0.00048         1.79         1000       
       Water     9.34            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.709           1.3e+004     0          
         Persistence Time: 2.8e+003 hr
    
    
    
    
                        

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