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Search term: MF = 'C_{8}H_{7}BrN_{2}O'
ChemSpider 2D Image | 6-bromo-3,4-dihydro-1,8-naphthyridin-2(1H)-one | C8H7BrN2O

6-bromo-3,4-dihydro-1,8-naphthyridin-2(1H)-one

  • Molecular FormulaC8H7BrN2O
  • Average mass227.058 Da
  • Monoisotopic mass225.974167 Da
  • ChemSpider ID9271467

More details:

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

1,8-naphthyridin-2(1H)-one, 6-bromo-3,4-dihydro- [ACD/Index Name]
129686-16-4 [RN]
6-Brom-3,4-dihydro-1,8-naphthyridin-2(1H)-on [German] [ACD/IUPAC Name]
6-bromo-3,4-dihydro-1,8-naphthyridin-2(1H)-one [ACD/IUPAC Name]
6-Bromo-3,4-dihydro-1,8-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]
[129686-16-4] [RN]
6-biomo-3,4-dihydro-1H-[1,8]naphthyridin-2-one
6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
6-Bromo-2-oxo-1,2,3,4-tetrahydro-1,8-naphthyridine
6-Bromo-3,4-dihydro-1H-[1,8]naphthyrid-2-one
More...

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

CCRIS 4693 [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: 398.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.6±27.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.94
    ACD/KOC (pH 5.5): 317.45
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.95
    ACD/KOC (pH 7.4): 317.52
    Polar Surface Area: 42 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 138.2±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-006  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  3371
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -5.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8034
   Biowin2 (Non-Linear Model)     :   0.1227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3181
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3532
 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):  0.00511 Pa (3.83E-005 mm Hg)
  Log Koa (Koawin est  ): 6.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000587 
       Octanol/air (Koa) model:  4.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  3.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9218 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.385 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.791150 E-17 cm3/molecule-sec
      Half-Life =     0.239 Days (at 7E11 mol/cm3)
      Half-Life =      5.741 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.3
      Log Koc:  2.531 

 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 = 0.176 (BCF = 1.499)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5222  hours   (217.6 days)
    Half-Life from Model Lake : 5.709E+004  hours   (2379 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.229           3.11         1000       
   Water     46.8            900          1000       
   Soil      52.9            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 639 hr

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