ChemSpider 2D Image | LL5150050 | C13H10BrN

LL5150050

  • Molecular FormulaC13H10BrN
  • Average mass260.129 Da
  • Monoisotopic mass258.999664 Da
  • ChemSpider ID21640

More details:

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

2-Amino-7-Bromofluorene
6638-60-4 [RN]
7-Brom-9H-fluoren-2-amin [German] [ACD/IUPAC Name]
7-Bromo-9H-fluoren-2-amine [ACD/IUPAC Name]
7-Bromo-9H-fluorén-2-amine [French] [ACD/IUPAC Name]
9H-Fluoren-2-amine, 7-bromo- [ACD/Index Name]
LL5150050
[6638-60-4] [RN]
2-Amino-7-bromfluoren
2-Amino-7-Bromofluorene (en)
More...

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

MFCD00001127 [DBID]
299936_ALDRICH [DBID]
BRN 2805053 [DBID]
NSC 48265 [DBID]
NSC48265 [DBID]
ZINC00154502 [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: 431.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.0±26.8 °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: 3.65
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.30
ACD/KOC (pH 5.5): 2469.75
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.99
ACD/KOC (pH 7.4): 2531.25
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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-006  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  18.28
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -5.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3985
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1352
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2887
 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):  0.00952 Pa (7.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.7643 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.389 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.763400 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.998 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3003
      Log Koc:  3.478 

 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 = 2.055 (BCF = 113.5)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.059E+004  hours   (441.2 days)
    Half-Life from Model Lake : 1.156E+005  hours   (4818 days)

 Removal In Wastewater Treatment:
    Total removal:              14.99  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0251          0.578        1000       
   Water     17.8            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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