ChemSpider 2D Image | verilopam | C20H26N2O2

verilopam

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID142462

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

4-(2-(7,8-Dimethoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)ethyl)aniline
4-(2-(7,8-Dimethoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)ethyl)phenylamine
4-[2-(7,8-Dimethoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)ethyl]anilin [German] [ACD/IUPAC Name]
4-[2-(7,8-Dimethoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)ethyl]aniline [ACD/IUPAC Name]
4-[2-(7,8-Diméthoxy-1,2,4,5-tétrahydro-3H-3-benzazépin-3-yl)éthyl]aniline [French] [ACD/IUPAC Name]
4SLM03HMLU
67394-31-4 [RN]
68318-20-7 [RN]
Benzenamine, 4-[2-(1,2,4,5-tetrahydro-7,8-dimethoxy-3H-3-benzazepin-3-yl)ethyl]- [ACD/Index Name]
verilopam
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4642 [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: 494.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.1±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 98.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.91
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 10.13
    ACD/KOC (pH 7.4): 85.79
    Polar Surface Area: 48 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 293.6±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) =  2.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  451.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.63E-009  (Modified Grain method)
        Subcooled liquid VP: 4.6E-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):  274
           log Kow used: 2.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.687 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.52E-013  atm-m3/mole
       Group Method:   2.50E-012  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.353E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.93  (KowWin est)
      Log Kaw used:  -10.987  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.917
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5810
       Biowin2 (Non-Linear Model)     :   0.6157
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7472  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9290  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1392
       Biowin6 (MITI Non-Linear Model):   0.0065
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4717
     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):  6.13E-005 Pa (4.6E-007 mm Hg)
      Log Koa (Koawin est  ): 13.917
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0489 
           Octanol/air (Koa) model:  20.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.639 
           Mackay model           :  0.796 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 290.6171 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.499 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.532E+004
          Log Koc:  4.403 
    
     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 = 1.557 (BCF = 36.08)
           log Kow used: 2.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.5E-012 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 4.231E+008  hours   (1.763E+007 days)
        Half-Life from Model Lake : 4.616E+009  hours   (1.923E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.14  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.02  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       1.87e-005       0.883        1000       
       Water     7.34            4.32e+003    1000       
       Soil      92.5            8.64e+003    1000       
       Sediment  0.173           3.89e+004    0          
         Persistence Time: 6.27e+003 hr
    
    
    
    
                        

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