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Search term: MF = 'C_{13}H_{10}BrN'
ChemSpider 2D Image | MFCD00032810 | C13H10BrN

MFCD00032810

  • Molecular FormulaC13H10BrN
  • Average mass260.129 Da
  • Monoisotopic mass258.999664 Da
  • ChemSpider ID196149

More details:

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

105901-11-9 [RN]
3-Brom-9H-fluoren-2-amin [German] [ACD/IUPAC Name]
3-Bromo-9H-fluoren-2-amine [ACD/IUPAC Name]
3-Bromo-9H-fluorén-2-amine [French] [ACD/IUPAC Name]
3-bromo-9H-fluoren-2-amine|2-AMINO-3-BROMOFLUORENE
9H-Fluoren-2-amine, 3-bromo- [ACD/Index Name]
MFCD00032810
2-AMINO-3-BROMOFLUORENE

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

NSC15207 [DBID]
ZINC00398754 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 402.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±27.3 °C
Index of Refraction: 1.718
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.77
ACD/KOC (pH 5.5): 2840.53
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.04
ACD/KOC (pH 7.4): 2842.21
Polar Surface Area: 26 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 166.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  0.6328
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1295 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-008  atm-m3/mole
   Group Method:   5.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -6.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3343
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0591
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1361
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 10.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  0.00249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4174 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5053
      Log Koc:  3.704 

 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 = 2.371 (BCF = 235)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.609E+005  hours   (6703 days)
    Half-Life from Model Lake : 1.755E+006  hours   (7.313E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0348          4.39         1000       
   Water     12.1            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  2.8             8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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