ChemSpider 2D Image | 4-Bromoisoquinoline | C9H6BrN

4-Bromoisoquinoline

  • Molecular FormulaC9H6BrN
  • Average mass208.055 Da
  • Monoisotopic mass206.968353 Da
  • ChemSpider ID66385

More details:

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

1532-97-4 [RN]
216-244-8 [EINECS]
4-Bromisochinolin [German] [ACD/IUPAC Name]
4-Bromoisoquinoléine [French] [ACD/IUPAC Name]
4-Bromoisoquinoline [ACD/IUPAC Name]
Isoquinoline, 4-bromo- [ACD/Index Name]
[1532-97-4] [RN]
216-244-8MFCD00006904
4- bromoisoquinoline
4-Bromo Isoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006904 [DBID]
AC-907/25014358 [DBID]
AI3-61891 [DBID]
B70202_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 56333 [DBID]
NSC56333 [DBID]
ZINC00157206 [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: 282.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 133.3±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: 2.98
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.39
ACD/KOC (pH 5.5): 907.30
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.99
ACD/KOC (pH 7.4): 913.00
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

 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):  0.00348  (Modified Grain method)
    MP  (exp database):  41.5 deg C
    BP  (exp database):  282.5 deg C
    Subcooled liquid VP: 0.00492 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):  102.3
       log Kow used: 3.03 (estimated)
       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:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.313E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  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):  0.656 Pa (0.00492 mm Hg)
  Log Koa (Koawin est  ): 7.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-006 
       Octanol/air (Koa) model:  2.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000165 
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  0.00188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3508 E-12 cm3/molecule-sec
      Half-Life =     1.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 1.635 (BCF = 43.16)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4883  hours   (203.5 days)
    Half-Life from Model Lake : 5.339E+004  hours   (2225 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.641           48           1000       
   Water     16.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.391           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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