PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Apomorphine | C17H17NO2

Apomorphine

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID2129

More details:






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

200-360-0 [EINECS]
4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl- [ACD/Index Name]
6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-10,11-diol [German] [ACD/IUPAC Name]
6-Méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine-10,11-diol [French] [ACD/IUPAC Name]
6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol [ACD/IUPAC Name]
Apomorphine [Wiki]
10,11-dihydroxyaporphine
314-19-2 [RN]
39478-62-1 [RN]
41035-30-7 [RN]
More...

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

CID2215 [DBID]
DivK1c_000251 [DBID]
KBio1_000251 [DBID]
KBio2_000440 [DBID]
KBio2_003008 [DBID]
KBio2_005576 [DBID]
KBio3_001372 [DBID]
KBioGR_000642 [DBID]
KBioSS_000440 [DBID]
N21FAR7B4S [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2359 (estimated with error: 174) NIST Spectra mainlib_248048, replib_125684, replib_335378
    • Retention Index (Normal Alkane):

      2530 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 58004; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 58004; 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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 268.8±27.4 °C
Index of Refraction: 1.682
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.66
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 36.07
ACD/KOC (pH 7.4): 318.03
Polar Surface Area: 44 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 205.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.81E-009 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):  103.4
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.489 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.704E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7325
   Biowin2 (Non-Linear Model)     :   0.3155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2573
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7410
 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):  5.08E-007 Pa (3.81E-009 mm Hg)
  Log Koa (Koawin est  ): 9.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91 
       Octanol/air (Koa) model:  0.00173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 515.6901 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.934 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    97.752502 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.882 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.74
      Log Koc:  1.610 

 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 = 1.340 (BCF = 21.86)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.176E+005  hours   (2.573E+004 days)
    Half-Life from Model Lake : 6.738E+006  hours   (2.807E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00873         0.18         1000       
   Water     21.6            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.235           8.1e+003     0          
     Persistence Time: 980 hr




                    

Click to predict properties on the Chemicalize site






Advertisement