ChemSpider 2D Image | Dubinidine | C15H17NO4

Dubinidine

  • Molecular FormulaC15H17NO4
  • Average mass275.300 Da
  • Monoisotopic mass275.115753 Da
  • ChemSpider ID391202

More details:

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

1,2-Propanediol, 2-(2,3-dihydro-4-methoxyfuro[2,3-b]quinolin-2-yl)- [ACD/Index Name]
2-(2,3-Dihydro-4-methoxyfuro[2,3-b]quinolin-2-yl)-1,2-propanediol
2-(4-Methoxy-2,3-dihydrofuro[2,3-b]chinolin-2-yl)-1,2-propandiol [German] [ACD/IUPAC Name]
2-(4-Méthoxy-2,3-dihydrofuro[2,3-b]quinoléin-2-yl)-1,2-propanediol [French] [ACD/IUPAC Name]
2-(4-Methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)-1,2-propanediol [ACD/IUPAC Name]
2-(4-Methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)propane-1,2-diol
22964-77-8 [RN]
Dubinidine
2-(4-METHOXY-2,3-DIHYDRO-FURO[2,3-B](QUINOLIN-2-YL))-PROPANE-1,2-DIOL
2-(4-Methoxy-2,3-dihydro-furo[2,3-b]quinolin-2-yl)-propane-1,2-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/34553027 [DBID]
C10662 [DBID]
EU-0100422 [DBID]
MLS000532363 [DBID]
Prestwick0_001085 [DBID]
Prestwick1_001085 [DBID]
SMR000137322 [DBID]
SPBio_003025 [DBID]
TimTec1_000662 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.4±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.36
ACD/KOC (pH 5.5): 179.69
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.56
ACD/KOC (pH 7.4): 200.64
Polar Surface Area: 72 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 205.7±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  361.4
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9098
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5522
   Biowin6 (MITI Non-Linear Model):   0.3365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3934
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.7267 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.21
      Log Koc:  1.384 

 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 = 0.159 (BCF = 1.442)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.909E+010  hours   (1.212E+009 days)
    Half-Life from Model Lake : 3.173E+011  hours   (1.322E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       3.12e-005       1.06         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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