ChemSpider 2D Image | Tetrahydroharmine | C13H16N2O

Tetrahydroharmine

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID140510

More details:

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

(±)-tetrahydroharmine
17019-01-1 [RN]
1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-7-methoxy-1-methyl- [ACD/Index Name]
7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
7-Méthoxy-1-méthyl-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
tetrahydro-Harmine
Tetrahydroharmine [Wiki]
TETRAHYDROHARMINE, (-)-
TETRAHYDROHARMINE, (±)-
More...

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

F1Q1E0G45A [DBID]
UNII:F1Q1E0G45A [DBID]
C09243 [DBID]
NCIOpen2_006596 [DBID]
NSC99788 [DBID]
S10L3PJP9N [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.2±26.5 °C
Index of Refraction: 1.610
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 188.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00039 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):  3143
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  827.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.120E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -9.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3524
   Biowin6 (MITI Non-Linear Model):   0.1758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5390
 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):  0.052 Pa (0.00039 mm Hg)
  Log Koa (Koawin est  ): 12.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E-005 
       Octanol/air (Koa) model:  0.263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00459 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9938 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6289
      Log Koc:  3.799 

 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 = 1.164 (BCF = 14.58)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+008  hours   (5.97E+006 days)
    Half-Life from Model Lake : 1.563E+009  hours   (6.512E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       5.08e-005       1.99         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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