ChemSpider 2D Image | 3,5-Dibromo-4-hydroxy-2',3',5',7',8',9'-hexahydro-6'H-spiro[cyclohexa-2,5-diene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthrolin]-6'-one | C18H15Br2N3O2

3,5-Dibromo-4-hydroxy-2',3',5',7',8',9'-hexahydro-6'H-spiro[cyclohexa-2,5-diene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthrolin]-6'-one

  • Molecular FormulaC18H15Br2N3O2
  • Average mass465.139 Da
  • Monoisotopic mass462.953094 Da
  • ChemSpider ID4534142

More details:






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

3,5-Dibromo-4-hydroxy-2',3',5',7',8',9'-hexahydro-6'H-spiro[cyclohexa-2,5-diene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthrolin]-6'-one [ACD/IUPAC Name]
Spiro[cyclohexa-2,5-diene-1,10'(6'H)-pyrrolo[4,3,2-de][1,7]phenanthrolin]-6'-one, 3,5-dibromo-2',3',5',7',8',9'-hexahydro-4-hydroxy- [ACD/Index Name]
159308-88-0 [RN]
3-dihydro-discorhabdin C

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

NCI60_008284 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 713.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 385.3±32.9 °C
Index of Refraction: 1.868
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.97
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 18.00
Polar Surface Area: 77 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 76.7±7.0 dyne/cm
Molar Volume: 218.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-012 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):  0.9116
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.48 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.041E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -15.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6239
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1041  (months      )
   Biowin4 (Primary Survey Model) :   3.1759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0619
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4533
 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-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 19.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  9.48E+006 
   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 = 352.6127 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.840 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.493500 E-17 cm3/molecule-sec
      Half-Life =     2.322 Days (at 7E11 mol/cm3)
      Half-Life =     55.732 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  9939
      Log Koc:  3.997 

 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 = 1.271 (BCF = 18.66)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.462E+014  hours   (1.859E+013 days)
    Half-Life from Model Lake : 4.868E+015  hours   (2.028E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.74e-005       0.719        1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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