ChemSpider 2D Image | 1-Phenyl-4,9-dihydro-3H-beta-carboline | C17H14N2

1-Phenyl-4,9-dihydro-3H-β-carboline

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID3611105

More details:

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

1-Phenyl-4,9-dihydro-3H-β-carbolin [German] [ACD/IUPAC Name]
1-Phenyl-4,9-dihydro-3H-β-carboline [ACD/IUPAC Name]
1-Phényl-4,9-dihydro-3H-β-carboline [French] [ACD/IUPAC Name]
3H-Pyrido[3,4-b]indole, 4,9-dihydro-1-phenyl- [ACD/Index Name]
10022-79-4 [RN]
1-PHENYL-3,4-DIHYDROBETA-CARBOLINE
1-PHENYL-3H,4H,9H-PYRIDO[3,4-B]INDOLE
CHEMBL1288871
MFCD00245464 [MDL number]
MS-8754

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 216.2±28.7 °C
Index of Refraction: 1.687
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 118.68
ACD/KOC (pH 5.5): 630.47
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 696.42
ACD/KOC (pH 7.4): 3699.63
Polar Surface Area: 28 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 201.6±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-006 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):  6.152
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.744E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -6.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8130
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0464
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 11.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5934 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.355E+005
      Log Koc:  5.639 

 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 = 2.551 (BCF = 355.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.632E+005  hours   (1.513E+004 days)
    Half-Life from Model Lake : 3.962E+006  hours   (1.651E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0158          1.24         1000       
   Water     12.4            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  4.88            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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