ChemSpider 2D Image | 3-[2-(1H-Indol-3-yl)ethyl]-8-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one | C21H18N4O2

3-[2-(1H-Indol-3-yl)ethyl]-8-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID1387939

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

3-[2-(1H-Indol-3-yl)ethyl]-8-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-on [German] [ACD/IUPAC Name]
3-[2-(1H-Indol-3-yl)ethyl]-8-methoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [ACD/IUPAC Name]
3-[2-(1H-Indol-3-yl)éthyl]-8-méthoxy-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [French] [ACD/IUPAC Name]
4H-Pyrimido[5,4-b]indol-4-one, 3,5-dihydro-3-[2-(1H-indol-3-yl)ethyl]-8-methoxy- [ACD/Index Name]
3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one
374758-85-7 [RN]
AC1LWRDH
c21h18n4o2
MCULE-9705343848
MolPort-002-512-666
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02101284 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 681.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 366.1±34.3 °C
Index of Refraction: 1.727
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.37
ACD/KOC (pH 5.5): 1111.56
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.40
ACD/KOC (pH 7.4): 1111.87
Polar Surface Area: 73 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 255.8±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.85E-010 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):  2.237
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -17.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9736
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2200  (months      )
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0401
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4531
 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):  2.47E-008 Pa (1.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  2.05E+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 = 229.6426 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   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    :  3.738E+005
      Log Koc:  5.573 

 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 = 1.357 (BCF = 22.76)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.091E+015  hours   (3.371E+014 days)
    Half-Life from Model Lake : 8.826E+016  hours   (3.678E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       6.13e-009       1.12         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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