ChemSpider 2D Image | DBM-819 | C23H27N3O2

DBM-819

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID8018416

More details:

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

1-Propanol, 3-[[2,3-dihydro-1-(4-methoxy-2-methylphenyl)-6-methyl-1H-pyrrolo[3,2-c]quinolin-4-yl]amino]- [ACD/Index Name]
3-{[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydro-1H-pyrrolo[3,2-c]chinolin-4-yl]amino}-1-propanol [German] [ACD/IUPAC Name]
3-{[1-(4-Méthoxy-2-méthylphényl)-6-méthyl-2,3-dihydro-1H-pyrrolo[3,2-c]quinoléin-4-yl]amino}-1-propanol [French] [ACD/IUPAC Name]
3-{[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-4-yl]amino}-1-propanol [ACD/IUPAC Name]
331686-58-9 [RN]
DBM-819
ZZ64T6XQSM
1-Propanol, 3-((2,3-dihydro-1-(4-methoxy-2-methylphenyl)-6-methyl-1H-pyrrolo(3,2-C)quinolin-4-yl)amino)-
1-PROPANOL,3-[[2,3-DIHYDRO-1-(4-METHOXY-2-METHYLPHENYL)-6-METHYL-1H-PYRROLO[3,2-C]QUINOLIN-4-YL]AMINO]-
3-[[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-4-yl]amino]propan-1-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 638.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.8±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 15.18
ACD/KOC (pH 5.5): 105.39
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 233.77
ACD/KOC (pH 7.4): 1623.45
Polar Surface Area: 58 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 307.6±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-011 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):  0.1055
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.421E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5835
   Biowin2 (Non-Linear Model)     :   0.2003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8525  (months      )
   Biowin4 (Primary Survey Model) :   2.9077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0521
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7653
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 21.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  3.05E+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 = 380.3358 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.248 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    :  4.845E+004
      Log Koc:  4.685 

 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 = 2.799 (BCF = 629.6)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.36E+014  hours   (9.834E+012 days)
    Half-Life from Model Lake : 2.575E+015  hours   (1.073E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       1.47e-006       0.675        1000       
   Water     4.51            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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