Found 718 results

Search term: MF = 'C_{21}H_{16}N_{2}O'
ChemSpider 2D Image | 12,13-Dihydro-11H-10b,13a-diazabenzo[2,3]azuleno[7,8,1-lma]fluoren-12-ol | C21H16N2O

12,13-Dihydro-11H-10b,13a-diazabenzo[2,3]azuleno[7,8,1-lma]fluoren-12-ol

  • Molecular FormulaC21H16N2O
  • Average mass312.365 Da
  • Monoisotopic mass312.126251 Da
  • ChemSpider ID20572169

More details:

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

12,13-Dihydro-11H-10b,13a-diazabenzo[2,3]azuleno[7,8,1-lma]fluoren-12-ol [ACD/IUPAC Name]
12,13-Dihydro-11H-10b,13a-diazabenzo[2,3]azuleno[7,8,1-lma]fluoren-12-ol [German] [ACD/IUPAC Name]
12,13-Dihydro-11H-10b,13a-diazabenzo[2,3]azuléno[7,8,1-lma]fluorén-12-ol [French] [ACD/IUPAC Name]
6H-Diindolo[1,2,3-ef:3',2',1'-jk][1,5]benzodiazepin-7-ol, 7,8-dihydro- [ACD/Index Name]
904816-98-4 [RN]
11,12-(2-hydroxy-1,3-propilydene)-indolo[2,3-a]carbazole
3,14-Dihydro-13-hydroxy-12H-diindolo[1,2,3-ef:3',2',1'-jk][1,5]-
3,14-dihydro-13-hydroxy-12h-diindolo[1,2,3-ef:3,2,1-jk][1,5]- benzodiazepine
3,14-DIHYDRO-13-HYDROXY-12H-DIINDOLO[1,2,3-EF:3',2',1'-JK][1,5]-BENZODIAZEPINE
8,12-DIAZAHEXACYCLO[10.9.2.0(2,7).0(8,22).0(13,18).0(19,23)]TRICOSA-1(22),2(7),3,5,13(18),14,16,19(23),20-NONAEN-10-OL
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 279.3±7.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 122.7±18.2 °C
    Index of Refraction: 1.794
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1831.86
    ACD/KOC (pH 5.5): 7536.61
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1831.86
    ACD/KOC (pH 7.4): 7536.61
    Polar Surface Area: 30 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 218.4±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-013  (Modified Grain method)
    Subcooled liquid VP: 8.93E-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):  0.02577
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -11.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5523
   Biowin2 (Non-Linear Model)     :   0.0736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0068
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2609
 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):  1.19E-008 Pa (8.93E-011 mm Hg)
  Log Koa (Koawin est  ): 16.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  1.99E+004 
   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 = 326.9438 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.555 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    :  3.099E+004
      Log Koc:  4.491 

 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 = 3.353 (BCF = 2256)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+010  hours   (7.839E+008 days)
    Half-Life from Model Lake : 2.052E+011  hours   (8.552E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0036          0.785        1000       
   Water     7.18            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  28.5            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement