ChemSpider 2D Image | (3R)-1,1-Dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline | C30H38N4

(3R)-1,1-Dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-β-carboline

  • Molecular FormulaC30H38N4
  • Average mass454.650 Da
  • Monoisotopic mass454.309662 Da
  • ChemSpider ID4470871

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1,1-Dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
(3R)-1,1-Dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
(3R)-1,1-Dipentyl-3-(5-phényl-1H-imidazol-2-yl)-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-, (3R)- [ACD/Index Name]
252278-73-2 [RN]
(3R)-1,1-diamyl-3-(4-phenyl-3H-imidazol-2-yl)-2,3,4,9-tetrahydro-β-carboline
(3R)-1,1-dipentyl-3-(4-phenyl-3H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
(3R)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1,1-dipentyl-3-(4-phenyl-1H-imidazol-2-yl)-, (3R)-
BN 81,674
More...

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

AW987R473Z [DBID]
BN-81674 [DBID]
UNII:AW987R473Z [DBID]
UNII-AW987R473Z [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: 690.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.7±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 142.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 496.35
ACD/KOC (pH 5.5): 362.20
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 2771.98
ACD/KOC (pH 7.4): 2022.79
Polar Surface Area: 57 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 418.4±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-017  (Modified Grain method)
    Subcooled liquid VP: 1.42E-013 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):  0.005697
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -12.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9006
   Biowin2 (Non-Linear Model)     :   0.8811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1267
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7324
 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):  1.89E-011 Pa (1.42E-013 mm Hg)
  Log Koa (Koawin est  ): 19.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+005 
       Octanol/air (Koa) model:  2.35E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.0980 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.476 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.039E+008
      Log Koc:  8.309 

 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 = 2.639 (BCF = 435.8)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.582E+011  hours   (6.593E+009 days)
    Half-Life from Model Lake : 1.726E+012  hours   (7.192E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00995         0.683        1000       
   Water     1.97            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement