ChemSpider 2D Image | 1-Methyl-3,4-dihydro-2H-beta-carboline | C12H12N2

1-Methyl-3,4-dihydro-2H-β-carboline

  • Molecular FormulaC12H12N2
  • Average mass184.237 Da
  • Monoisotopic mass184.100052 Da
  • ChemSpider ID4475706

More details:

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

1-Methyl-3,4-dihydro-2H-β-carbolin [German] [ACD/IUPAC Name]
1-Methyl-3,4-dihydro-2H-β-carboline
1-Methyl-3,4-dihydro-2H-β-carboline [ACD/IUPAC Name]
1-Méthyl-3,4-dihydro-2H-β-carboline [French] [ACD/IUPAC Name]
2H-Pyrido[3,4-b]indole, 3,4-dihydro-1-methyl- [ACD/Index Name]
1-METHYL-2H,3H,4H-PYRIDO[3,4-B]INDOLE
1-Methyl-3,4-dihydro-β-carboline
3H-Pyrido(3,4-b)indole, 4,9-dihydro-1-methyl-
525-41-7 [RN]
Dihydroharman
More...

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

AIDS109064 [DBID]
AIDS-109064 [DBID]
BAS 00654954 [DBID]
ZINC02944034 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 390.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.9±25.9 °C
Index of Refraction: 1.679
Molar Refractivity: 56.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.58
Polar Surface Area: 24 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 148.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000153  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  21.78
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  499.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -4.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8137
   Biowin2 (Non-Linear Model)     :   0.8179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8165  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2619
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3997
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 7.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  2.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.7689 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.436 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.032501 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.106 Min
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6393
      Log Koc:  3.806 

 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 = 2.349 (BCF = 223.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      336.7  hours   (14.03 days)
    Half-Life from Model Lake :       3787  hours   (157.8 days)

 Removal In Wastewater Treatment:
    Total removal:              28.35  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.95  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0417          0.408        1000       
   Water     23.9            360          1000       
   Soil      73.3            720          1000       
   Sediment  2.79            3.24e+003    0          
     Persistence Time: 471 hr

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