ChemSpider 2D Image | Hydrocotarnine | C12H15NO3

Hydrocotarnine

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID3520

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

1,3-Dioxolo(4,5-g)isoquinoline, 5,6,7,8-tetrahydro-4-methoxy-6-methyl-
1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-4-methoxy-6-methyl- [ACD/Index Name]
208-978-2 [EINECS]
4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin [German] [ACD/IUPAC Name]
4-Méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléine [French] [ACD/IUPAC Name]
4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline [ACD/IUPAC Name]
4-Methoxy-6-methyl-5,6,7,8-tetrahydro-1,3-dioxolo(4,5-g)isoquinoline
5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinoline
5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline
550-10-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G22L6JNE61 [DBID]
BPBio1_000562 [DBID]
BRN 0017283 [DBID]
BSPBio_000510 [DBID]
BSPBio_002504 [DBID]
BSPBio_003166 [DBID]
DivK1c_007025 [DBID]
KBio1_001969 [DBID]
KBio2_000846 [DBID]
KBio2_003414 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1813 (estimated with error: 89) NIST Spectra mainlib_128012
      1798 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 550107; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1790 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 550107; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Garkani-Nejad, Z.; Karlovits, M.; Demuth, W.; Stimpfl, T.; Vycudilik, W.; Jalali-Heravi, M.; Varmuza, K., Prediction of gas chromatographic retention indices of a diverse set of toxicologically relevant compounds, J. Chromatogr. A, 1028, 2004, 287-295.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 342.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 106.7±25.1 °C
Index of Refraction: 1.566
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.77
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 5.62
ACD/KOC (pH 7.4): 85.73
Polar Surface Area: 31 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 182.5±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000324  (Modified Grain method)
    MP  (exp database):  56 deg C
    Subcooled liquid VP: 0.000627 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):  5539
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8874
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2062  (months      )
   Biowin4 (Primary Survey Model) :   3.4033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4919
   Biowin6 (MITI Non-Linear Model):   0.4133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3284
 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):  0.0836 Pa (0.000627 mm Hg)
  Log Koa (Koawin est  ): 10.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  0.00767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.38 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.8012 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.482 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1282
      Log Koc:  3.108 

 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 = 0.918 (BCF = 8.282)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.833E+006  hours   (3.68E+005 days)
    Half-Life from Model Lake : 9.636E+007  hours   (4.015E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.000663        0.883        1000       
   Water     21.2            1.44e+003    1000       
   Soil      78.7            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.97e+003 hr




                    

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