ChemSpider 2D Image | 3-Bromoquinliine | C9H6BrN

3-Bromoquinliine

  • Molecular FormulaC9H6BrN
  • Average mass208.055 Da
  • Monoisotopic mass206.968353 Da
  • ChemSpider ID20124

More details:

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

226-237-1 [EINECS]
3-Bromchinolin [German] [ACD/IUPAC Name]
3-Bromoquinliine
3-Bromoquinoléine [French] [ACD/IUPAC Name]
3-Bromoquinoline [ACD/IUPAC Name]
5332-24-1 [RN]
Quinoline, 3-bromo- [ACD/Index Name]
[5332-24-1] [RN]
226-237-1MFCD00006767
3- Bromoquinoline
More...

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

MFCD00006767 [DBID]
124133_ALDRICH [DBID]
16610_FLUKA [DBID]
AI3-16560 [DBID]
BRN 0773806 [DBID]
CCRIS 4693 [DBID]
NSC 3995 [DBID]
NSC3995 [DBID]
UPCMLD00WMAL447 [DBID]
ZINC00066081 [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: 275.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 120.6±19.8 °C
Index of Refraction: 1.674
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.57
ACD/KOC (pH 5.5): 923.48
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.67
ACD/KOC (pH 7.4): 924.45
Polar Surface Area: 13 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 133.0±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) =  3.03
    Log Kow (Exper. database match) =  3.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00701  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.3 deg C
    BP  (exp database):  275 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  102.8
       log Kow used: 3.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1957.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-007  atm-m3/mole
   Group Method:   6.43E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (exp database)
  Log Kaw used:  -4.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5382
   Biowin2 (Non-Linear Model)     :   0.1647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3093
   Biowin6 (MITI Non-Linear Model):   0.2214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.971 Pa (0.00728 mm Hg)
  Log Koa (Koawin est  ): 7.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-006 
       Octanol/air (Koa) model:  2.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  0.00188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3023 E-12 cm3/molecule-sec
      Half-Life =     1.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2976
      Log Koc:  3.474 

 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 = 1.633 (BCF = 42.96)
       log Kow used: 3.03 (expkow database)

 Volatilization from Water:
    Henry LC:  6.43E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1315  hours   (54.79 days)
    Half-Life from Model Lake : 1.447E+004  hours   (602.7 days)

 Removal In Wastewater Treatment:
    Total removal:               5.99  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.884           35.2         1000       
   Water     18.3            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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