ChemSpider 2D Image | N'-[2-(4-Bromophenoxy)acetoxy]-4-pyridinecarboximidamide | C14H12BrN3O3

N'-[2-(4-Bromophenoxy)acetoxy]-4-pyridinecarboximidamide

  • Molecular FormulaC14H12BrN3O3
  • Average mass350.167 Da
  • Monoisotopic mass349.006195 Da
  • ChemSpider ID2159424

More details:

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

4-Pyridinecarboximidamide, N'-[[2-(4-bromophenoxy)acetyl]oxy]- [ACD/Index Name]
N'-[2-(4-Bromophenoxy)acetoxy]-4-pyridinecarboximidamide [ACD/IUPAC Name]
N'-[2-(4-Bromophénoxy)acétoxy]-4-pyridinecarboximidamide [French] [ACD/IUPAC Name]
N'-[2-(4-Bromphenoxy)acetoxy]-4-pyridincarboximidamid [German] [ACD/IUPAC Name]
(Z)-[AMINO(PYRIDIN-4-YL)METHYLIDENE]AMINO 2-(4-BROMOPHENOXY)ACETATE
[[AMINO(PYRIDIN-4-YL)METHYLIDENE]AMINO] 2-(4-BROMOPHENOXY)ACETATE
2-(4-bromophenoxy)acetic acid [(Z)-[amino(4-pyridyl)methylene]amino] ester
N'-{[2-(4-bromophenoxy)acetyl]oxy}-4-pyridinecarboximidamide

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

BIM-0044837.P001 [DBID]
CBMicro_045045 [DBID]
MLS000686528 [DBID]
SMR000268187 [DBID]
ZINC04318693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 503.9±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.6±32.3 °C
Index of Refraction: 1.624
Molar Refractivity: 81.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.35
ACD/KOC (pH 5.5): 388.88
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.90
ACD/KOC (pH 7.4): 396.17
Polar Surface Area: 87 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 230.0±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-006 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):  457.1
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7472.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.237E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -11.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4478
   Biowin2 (Non-Linear Model)     :   0.0460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0170  (months      )
   Biowin4 (Primary Survey Model) :   3.2474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1140
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9177
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  3.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7447 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.127E+004
      Log Koc:  4.052 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.290E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.408  hours  
  Kb Half-Life at pH 7:       3.503  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.320 (BCF = 2.088)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.868E+010  hours   (1.195E+009 days)
    Half-Life from Model Lake : 3.129E+011  hours   (1.304E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.54e-007       8.63         1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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