ChemSpider 2D Image | 4-Chloro-7,8-dimethoxy-5H-pyrimido[5,4-b]indole | C12H10ClN3O2

4-Chloro-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

  • Molecular FormulaC12H10ClN3O2
  • Average mass263.680 Da
  • Monoisotopic mass263.046143 Da
  • ChemSpider ID4556391

More details:

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

384367-10-6 [RN]
4-Chlor-7,8-dimethoxy-5H-pyrimido[5,4-b]indol [German] [ACD/IUPAC Name]
4-Chloro-7,8-dimethoxy-5H-pyrimido[5,4-b]indole [ACD/IUPAC Name]
4-Chloro-7,8-diméthoxy-5H-pyrimido[5,4-b]indole [French] [ACD/IUPAC Name]
5H-Pyrimido[5,4-b]indole, 4-chloro-7,8-dimethoxy- [ACD/Index Name]
1-Chloro-6,7-dimethoxy-9H-2,4,9-triaza-fluorene
4-chloro-7,8-dimethoxy-5H-pyrimid[5,4-b]indole
4-chloro-7,8-dimethoxypyrimidino[5,4-b]indole
VS-03739

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

MFCD03284663 [DBID]
MLS000588873 [DBID]
SMR000212519 [DBID]
ZINC00547589 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 461.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 232.7±27.3 °C
    Index of Refraction: 1.704
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.30
    ACD/KOC (pH 5.5): 436.68
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.42
    ACD/KOC (pH 7.4): 438.15
    Polar Surface Area: 60 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 182.4±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  76.3
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.864E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -8.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4697
   Biowin2 (Non-Linear Model)     :   0.4597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1587  (months      )
   Biowin4 (Primary Survey Model) :   3.3478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1921
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0666
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.477 (BCF = 2.996)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.925E+007  hours   (1.219E+006 days)
    Half-Life from Model Lake : 3.191E+008  hours   (1.33E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000319        1.27         1000       
   Water     34              1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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