ChemSpider 2D Image | N'-[2-(2-Chlorophenoxy)acetoxy]-3-nitrobenzenecarboximidamide | C15H12ClN3O5

N'-[2-(2-Chlorophenoxy)acetoxy]-3-nitrobenzenecarboximidamide

  • Molecular FormulaC15H12ClN3O5
  • Average mass349.726 Da
  • Monoisotopic mass349.046539 Da
  • ChemSpider ID2144254

More details:

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

Benzenecarboximidamide, N'-[[2-(2-chlorophenoxy)acetyl]oxy]-3-nitro- [ACD/Index Name]
N'-[2-(2-Chlorophenoxy)acetoxy]-3-nitrobenzenecarboximidamide [ACD/IUPAC Name]
N'-[2-(2-Chlorophénoxy)acétoxy]-3-nitrobenzènecarboximidamide [French] [ACD/IUPAC Name]
N'-[2-(2-Chlorphenoxy)acetoxy]-3-nitrobenzolcarboximidamid [German] [ACD/IUPAC Name]
(1Z)-2-amino-2-(3-nitrophenyl)-1-azavinyl 2-(2-chlorophenoxy)acetate
(Z)-[AMINO(3-NITROPHENYL)METHYLIDENE]AMINO 2-(2-CHLOROPHENOXY)ACETATE
N'-{[(2-chlorophenoxy)acetyl]oxy}-3-nitrobenzenecarboximidamide

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

ZINC05034982 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.8±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 85.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.99
ACD/KOC (pH 5.5): 1153.03
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.99
ACD/KOC (pH 7.4): 1153.05
Polar Surface Area: 120 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 243.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-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):  41.98
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2255
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9920  (months      )
   Biowin4 (Primary Survey Model) :   3.1466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1993
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3397
 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  ): 13.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  3.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4201 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.363 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    :  1.327E+004
      Log Koc:  4.123 

 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 = 0.906 (BCF = 8.045)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.116E+009  hours   (2.132E+008 days)
    Half-Life from Model Lake : 5.582E+010  hours   (2.326E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       8.51e-006       8.73         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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