ChemSpider 2D Image | N-[2-[[(Aminoiminomethyl)amino]oxy]ethyl]-6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorobenzeneacetamide | C19H21ClF3N5O2

N-[2-[[(Aminoiminomethyl)amino]oxy]ethyl]-6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorobenzeneacetamide

  • Molecular FormulaC19H21ClF3N5O2
  • Average mass443.850 Da
  • Monoisotopic mass443.133575 Da
  • ChemSpider ID8289888

More details:

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

2-{6-Chlor-3-[(2,2-difluor-2-phenylethyl)amino]-2-fluorphenyl}-N-(2-{[(diaminomethylen)amino]oxy}ethyl)acetamid [German] [ACD/IUPAC Name]
2-{6-Chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}-N-(2-{[(diaminomethylene)amino]oxy}ethyl)acetamide [ACD/IUPAC Name]
2-{6-Chloro-3-[(2,2-difluoro-2-phényléthyl)amino]-2-fluorophényl}-N-(2-{[(diaminométhylène)amino]oxy}éthyl)acétamide [French] [ACD/IUPAC Name]
409081-52-3 [RN]
Benzeneacetamide, 6-chloro-N-[2-[[(diaminomethylene)amino]oxy]ethyl]-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluoro- [ACD/Index Name]
N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
N-[2-[[(Aminoiminomethyl)amino]oxy]ethyl]-6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorobenzeneacetamide
CHEMBL401842
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL401842/
I50

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 105.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.70
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 11.71
ACD/KOC (pH 7.4): 135.50
Polar Surface Area: 115 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 316.1±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-012  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  25.08
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  811.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.660E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -20.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4809
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1506  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3634
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2398
 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):  8.61E-008 Pa (6.46E-010 mm Hg)
  Log Koa (Koawin est  ): 22.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.8 
       Octanol/air (Koa) model:  5.18E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5158 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.232E+006
      Log Koc:  6.090 

 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 = 0.934 (BCF = 8.597)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.062E+018  hours   (3.359E+017 days)
    Half-Life from Model Lake : 8.795E+019  hours   (3.665E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       1.39e-012       12.5         1000       
   Water     20.2            4.32e+003    1000       
   Soil      79.7            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 3.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement