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ChemSpider 2D Image | Norharmine | C12H10N2O

Norharmine

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID7991320

More details:

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

6253-19-6 [RN]
7-Methoxy-9H-pyrido[3,4-b]indole
7-Methoxy-9H-β-carbolin [German] [ACD/IUPAC Name]
7-Methoxy-9H-β-carboline [ACD/IUPAC Name]
7-Méthoxy-9H-β-carboline [French] [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indole, 7-methoxy- [ACD/Index Name]
Norharmine [Wiki]
CHEMBL6470
MFCD18452331

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 424.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 140.5±12.8 °C
    Index of Refraction: 1.730
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.57
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 18.78
    ACD/KOC (pH 7.4): 186.30
    Polar Surface Area: 38 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 153.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  38.76
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1446 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-012  atm-m3/mole
   Group Method:   4.66E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -9.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7851
   Biowin2 (Non-Linear Model)     :   0.9200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3674
   Biowin6 (MITI Non-Linear Model):   0.2434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3619
 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):  0.00611 Pa (4.58E-005 mm Hg)
  Log Koa (Koawin est  ): 11.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000491 
       Octanol/air (Koa) model:  0.175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8038
      Log Koc:  3.905 

 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 = 1.060 (BCF = 11.47)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.769E+006  hours   (7.371E+004 days)
    Half-Life from Model Lake :  1.93E+007  hours   (8.041E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.00391         1.28         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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