ChemSpider 2D Image | N-[(2-Bromobenzoyl)oxy]-2-(4-nitrophenyl)ethanimidamide | C15H12BrN3O4

N-[(2-Bromobenzoyl)oxy]-2-(4-nitrophenyl)ethanimidamide

  • Molecular FormulaC15H12BrN3O4
  • Average mass378.177 Da
  • Monoisotopic mass377.001099 Da
  • ChemSpider ID2164722

More details:

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

(1Z)-N'-[(2-Bromobenzoyl)oxy]-2-(4-nitrophenyl)ethanimidamide
Benzeneethanimidamide, N-[(2-bromobenzoyl)oxy]-4-nitro- [ACD/Index Name]
N-[(2-Brombenzoyl)oxy]-2-(4-nitrophenyl)ethanimidamid [German] [ACD/IUPAC Name]
N-[(2-Bromobenzoyl)oxy]-2-(4-nitrophenyl)ethanimidamide [ACD/IUPAC Name]
N-[(2-Bromobenzoyl)oxy]-2-(4-nitrophényl)éthanimidamide [French] [ACD/IUPAC Name]
(1Z)-N'-{[(2-bromophenyl)carbonyl]oxy}-2-(4-nitrophenyl)ethanimidamide
(1Z)-N-{[(2-bromophenyl)carbonyl]oxy}-2-(4-nitrophenyl)ethanimidamide
(Z)-[1-AMINO-2-(4-NITROPHENYL)ETHYLIDENE]AMINO 2-BROMOBENZOATE

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

BIM-0012064.P001 [DBID]
CBMicro_012061 [DBID]
MLS000666673 [DBID]
SMR000268594 [DBID]
ZINC05112748 [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: 548.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.6±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.93
ACD/KOC (pH 5.5): 735.20
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.94
ACD/KOC (pH 7.4): 735.32
Polar Surface Area: 111 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 240.3±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  4.348
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.509E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -10.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2068
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9830  (months      )
   Biowin4 (Primary Survey Model) :   2.9717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4237
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2632
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  6.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8733 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.163E+004
      Log Koc:  4.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.637 (BCF = 43.38)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+009  hours   (4.797E+007 days)
    Half-Life from Model Lake : 1.256E+010  hours   (5.233E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       2.88e-005       10.8         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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