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ChemSpider 2D Image | 1-[5-(Hydroxymethyl)-2-furyl]-9H-beta-carboline-3-carboxamide | C17H13N3O3

1-[5-(Hydroxymethyl)-2-furyl]-9H-β-carboline-3-carboxamide

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID17278734

More details:

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

1-[5-(Hydroxymethyl)-2-furyl]-9H-β-carbolin-3-carboxamid [German] [ACD/IUPAC Name]
1-[5-(Hydroxymethyl)-2-furyl]-9H-β-carboline-3-carboxamide [ACD/IUPAC Name]
1-[5-(Hydroxyméthyl)-2-furyl]-9H-β-carboline-3-carboxamide [French] [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indole-3-carboxamide, 1-[5-(hydroxymethyl)-2-furanyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 637.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.765
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 7.63
ACD/KOC (pH 5.5): 127.29
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.17
ACD/KOC (pH 7.4): 219.74
Polar Surface Area: 105 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 209.8±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.45E-012 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):  30.11
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47183 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.152E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -19.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5818
   Biowin2 (Non-Linear Model)     :   0.2514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1037
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0889
 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):  1.93E-010 Pa (1.45E-012 mm Hg)
  Log Koa (Koawin est  ): 21.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+004 
       Octanol/air (Koa) model:  6.58E+008 
   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 = 196.5971 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1164
      Log Koc:  3.066 

 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 = -0.036 (BCF = 0.9209)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+018  hours   (9.138E+016 days)
    Half-Life from Model Lake : 2.392E+019  hours   (9.969E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5e-009          1.31         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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