Found 231 results

Search term: MF = 'C_{13}H_{9}BrN_{4}O_{3}'
ChemSpider 2D Image | 1-[(4-Bromobenzyl)oxy]-6-nitro-1H-benzotriazole | C13H9BrN4O3

1-[(4-Bromobenzyl)oxy]-6-nitro-1H-benzotriazole

  • Molecular FormulaC13H9BrN4O3
  • Average mass349.140 Da
  • Monoisotopic mass347.985809 Da
  • ChemSpider ID609680

More details:

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

1-[(4-Brombenzyl)oxy]-6-nitro-1H-benzotriazol [German] [ACD/IUPAC Name]
1-[(4-Bromobenzyl)oxy]-6-nitro-1H-benzotriazole [ACD/IUPAC Name]
1-[(4-Bromobenzyl)oxy]-6-nitro-1H-benzotriazole [French] [ACD/IUPAC Name]
1H-1,2,3-Benzotriazole, 1-[(4-bromophenyl)methoxy]-6-nitro- [ACD/Index Name]
1-(4-Bromo-benzyloxy)-6-nitro-1H-benzotriazole
1-[(4-bromobenzyl)oxy]-6-nitro-1H-1,2,3-benzotriazole
1-[(4-bromophenyl)methoxy]-6-nitrobenzotriazole

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

A2006/0084260 [DBID]
ZINC00078556 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 515.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±32.9 °C
Index of Refraction: 1.721
Molar Refractivity: 79.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 372.33
ACD/KOC (pH 5.5): 2409.24
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 372.33
ACD/KOC (pH 7.4): 2409.24
Polar Surface Area: 86 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 201.0±7.0 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-007 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):  5.912
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.836E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1659
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1220  (months      )
   Biowin4 (Primary Survey Model) :   3.0821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3455
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0533
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3178 E-12 cm3/molecule-sec
      Half-Life =     1.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.391E+005
      Log Koc:  5.379 

 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 = 1.676 (BCF = 47.46)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.875E+006  hours   (7.811E+004 days)
    Half-Life from Model Lake : 2.045E+007  hours   (8.521E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0106          35.1         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.323           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

Click to predict properties on the Chemicalize site


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