ChemSpider 2D Image | 20,21-Dinoreburnamenine, 11-methyl-, (3alpha)-(+-)- | C18H20N2

20,21-Dinoreburnamenine, 11-methyl-, (3α)-(±)-

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID140258

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13aR,13bS)-9-Methyl-2,3,5,6,13a,13b-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin [German] [ACD/IUPAC Name]
(13aR,13bS)-9-Methyl-2,3,5,6,13a,13b-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine [ACD/IUPAC Name]
(13aR,13bS)-9-Méthyl-2,3,5,6,13a,13b-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphtyridine [French] [ACD/IUPAC Name]
1H-Indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine, 2,3,5,6,13a,13b-hexahydro-9-methyl-, (13aR,13bS)- [ACD/Index Name]
20,21-Dinoreburnamenine, 11-methyl-, (3α)-(±)-
(15R,19S)-4-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene
11-methyl-20,21-dinoreburnamenine
123828-80-8 [RN]
123829-33-4 [RN]
20,21-Dinoreburnamenine, 11-methyl-, (3α)-(±)-

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

RU 49041 [DBID]
RU 52582 [DBID]
RU 52583 [DBID]
RU-49041 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.4±23.7 °C
Index of Refraction: 1.735
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 6.56
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 47.99
ACD/KOC (pH 7.4): 252.55
Polar Surface Area: 8 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 200.5±7.0 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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-005 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):  149.7
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -7.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5258
   Biowin2 (Non-Linear Model)     :   0.1401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2104  (months      )
   Biowin4 (Primary Survey Model) :   3.0413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0548
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5732
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.0057 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.604 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.991E+005
      Log Koc:  5.476 

 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 = 2.119 (BCF = 131.5)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.378E+005  hours   (2.241E+004 days)
    Half-Life from Model Lake : 5.867E+006  hours   (2.445E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0059          0.583        1000       
   Water     10.7            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  1.38            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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