ChemSpider 2D Image | Carnegine | C13H19NO2

Carnegine

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID21227

More details:

Featured data source
The Merck Index Online

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

(±)-1,2,3,4-Tetrahydro-6,7-dimethoxy-1,2-dimethylisoquinoline
1,2,3,4-Tetrahydro-6,7-dimethoxy-1,2-dimethylisoquinoline
490-53-9 [RN]
6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-1,2-diméthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Carnegine
CARNEGINE, (R)-
CARNEGINE, (S)-
EOW70A27WK
More...

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

8ODU99Y4XK [DBID]
EZM3RAR846 [DBID]
NSC36664 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1719 (estimated with error: 89) NIST Spectra mainlib_10408, replib_117610
      1727 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 170 C; End T: 300 C; End time: 15 min; Start time: 5 min; CAS no: 490539; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: El-Shazly, A.; Sarg, T.; Ateya, A.; Abdel Aziz, E.; El-Dahmy, S.; Witte, L.; Wink, M., Pyrrolizidine and tetrahydroisoquinoline alkaloids from Echium humile, Phytochemistry, 42(1), 1996, 225-230.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 302.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 100.9±16.5 °C
Index of Refraction: 1.513
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 50.92
Polar Surface Area: 22 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 215.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6482
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.143E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -6.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7554
   Biowin2 (Non-Linear Model)     :   0.9380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3318
   Biowin6 (MITI Non-Linear Model):   0.2034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6006
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 8.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  9.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.0075 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5873 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1102
      Log Koc:  3.042 

 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 = 0.856 (BCF = 7.185)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+005  hours   (5449 days)
    Half-Life from Model Lake : 1.427E+006  hours   (5.945E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.0381          1.66         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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