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Search term: SBIFZEYHZBXCGF-VEWCPZSHCH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N'-(2-Aminobenzoyl)-2-bromo-5-methoxybenzohydrazide | C15H14BrN3O3

N'-(2-Aminobenzoyl)-2-bromo-5-methoxybenzohydrazide

  • Molecular FormulaC15H14BrN3O3
  • Average mass364.194 Da
  • Monoisotopic mass363.021851 Da
  • ChemSpider ID2078647

More details:






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

Benzoic acid, 2-bromo-5-methoxy-, 2-(2-aminobenzoyl)hydrazide [ACD/Index Name]
N'-(2-Aminobenzoyl)-2-brom-5-methoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-(2-Aminobenzoyl)-2-bromo-5-methoxybenzohydrazide [ACD/IUPAC Name]
N'-(2-Aminobenzoyl)-2-bromo-5-méthoxybenzohydrazide [French] [ACD/IUPAC Name]
N'1-(2-aminobenzoyl)-2-bromo-5-methoxybenzene-1-carbohydrazide

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

Maybridge1_001364 [DBID]
ZINC01044588 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 645.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.2±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.04
ACD/KOC (pH 5.5): 318.49
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.98
ACD/KOC (pH 7.4): 317.59
Polar Surface Area: 93 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 240.5±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-010 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):  50.11
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10650 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.599E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -14.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3620
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0653  (months      )
   Biowin4 (Primary Survey Model) :   3.1375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4821
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0113
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 16.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  1.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5571 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.7
      Log Koc:  2.399 

 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 = 1.109 (BCF = 12.84)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+013  hours   (5.946E+011 days)
    Half-Life from Model Lake : 1.557E+014  hours   (6.486E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       3.59e-006       2.28         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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