ChemSpider 2D Image | Moxaverine | C20H21NO2

Moxaverine

  • Molecular FormulaC20H21NO2
  • Average mass307.386 Da
  • Monoisotopic mass307.157227 Da
  • ChemSpider ID64045

More details:

Featured data source
The Merck Index Online

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

10539-19-2 [RN]
1-Benzyl-3-ethyl-6,7-dimethoxyisochinolin [German] [ACD/IUPAC Name]
1-Benzyl-3-éthyl-6,7-diméthoxyisoquinoléine [French] [ACD/IUPAC Name]
1-Benzyl-3-ethyl-6,7-dimethoxyisoquinoline [ACD/IUPAC Name]
234-117-5 [EINECS]
3-ethyl-1-benzyl-6,7-dimethoxyisoquinoline
3-Ethyl-6,7-dimethoxy-1-(phenylmethyl)isoquinoline
Isoquinoline, 3-ethyl-6,7-dimethoxy-1-(phenylmethyl)- [ACD/Index Name]
Moxaverina [Spanish]
Moxaverine [INN] [Wiki]
More...

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

4005 [DBID]
PubChem Substance ID 24853371 [DBID]
USAF EK-7372 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2602 (estimated with error: 89) NIST Spectra mainlib_42352
      2518 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 10539192; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2488 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 10539192; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 158.7±17.6 °C
Index of Refraction: 1.597
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 73.35
ACD/KOC (pH 5.5): 268.99
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1808.78
ACD/KOC (pH 7.4): 6633.52
Polar Surface Area: 31 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 277.0±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-007  (Modified Grain method)
    MP  (exp database):  78.5 deg C
    Subcooled liquid VP: 1.61E-006 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):  0.5089
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-010  atm-m3/mole
   Group Method:   1.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.974E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -7.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1025
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1437
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1646
 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):  0.000215 Pa (1.61E-006 mm Hg)
  Log Koa (Koawin est  ): 12.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  2.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.335 
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5396 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.432 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.072E+005
      Log Koc:  5.316 

 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 = 3.212 (BCF = 1631)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.661E+004  hours   (3192 days)
    Half-Life from Model Lake : 8.359E+005  hours   (3.483E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0267          1.23         1000       
   Water     9.97            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  27.1            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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