ChemSpider 2D Image | P7C3 | C21H18Br2N2O

P7C3

  • Molecular FormulaC21H18Br2N2O
  • Average mass474.188 Da
  • Monoisotopic mass471.978577 Da
  • ChemSpider ID2113543

More details:

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

1-(3,6-dibromo-9H-carbazol-9-yl)-3-(phenylamino)propan-2-ol
1-(3,6-dibromocarbazol-9-yl)-3-(phenylamino)propan-2-ol
1-Anilino-3-(3,6-dibrom-9H-carbazol-9-yl)-2-propanol [German] [ACD/IUPAC Name]
1-Anilino-3-(3,6-dibromo-9H-carbazol-9-yl)-2-propanol [ACD/IUPAC Name]
1-Anilino-3-(3,6-dibromo-9H-carbazol-9-yl)-2-propanol [French] [ACD/IUPAC Name]
1-Anilino-3-(3,6-dibromo-9H-carbazol-9-yl)propan-2-ol
3,6-Dibromo-a-[(phenylamino)methyl]-9H-carbazole-9-ethanol
301353-96-8 [RN]
9H-Carbazole-9-ethanol, 3,6-dibromo-α-[(phenylamino)methyl]- [ACD/Index Name]
MFCD00572918 [MDL number]
More...

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

BAS 00340480 [DBID]
EU-0002979 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T1880

    • Bio Activity:

      Enzymes Tocris Bioscience 4076
      NAMPT Tocris Bioscience 4076
      NAMPT activator. Proneurogenic and neuroprotective. Protects newborn neurons in the dentate gyrus by mitigating cell death. Also enhances learning and memory in aged rats. Orally available and brain p enetrant. Also revents doxorubicin-mediated toxicity in osteosarcoma cells and restores intracellular NAD levels. Tocris Bioscience 4076
      NAMPT activator. Proneurogenic and neuroprotective. Protects newborn neurons in the dentate gyrus by mitigating cell death. Also enhances learning and memory in aged rats. Orally available and brain penetrant. Also revents doxorubicin-mediated toxicity in osteosarcoma cells and restores intracellular NAD levels. Tocris Bioscience 4076
      NAMPT activator; also proneurogenic and neuroprotective Tocris Bioscience 4076
      Neuroscience TargetMol T1880
      nicotinamide phosphoribosyltransferase TargetMol T1880
      Transferases Tocris Bioscience 4076

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

Density: 1.6±0.1 g/cm3
Boiling Point: 656.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 350.8±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33138.21
ACD/KOC (pH 5.5): 58941.03
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34995.07
ACD/KOC (pH 7.4): 62243.71
Polar Surface Area: 37 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 294.4±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-014  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.0009178
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3542
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9263  (months      )
   Biowin4 (Primary Survey Model) :   2.8825  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2230
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2544
 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):  5.49E-010 Pa (4.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E+003 
       Octanol/air (Koa) model:  3.46E+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 =  72.1204 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.780 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    :  8.13E+004
      Log Koc:  4.910 

 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 = 3.110 (BCF = 1290)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+012  hours   (4.965E+010 days)
    Half-Life from Model Lake :   1.3E+013  hours   (5.416E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000999        3.56         1000       
   Water     3               1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  43.1            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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