ChemSpider 2D Image | (1R)-1-(2-Chloro-6-fluorophenyl)-2-{(E)-[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]amino}-N,N-dimethylethanaminium | C16H20ClFN3O2

(1R)-1-(2-Chloro-6-fluorophenyl)-2-{(E)-[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]amino}-N,N-dimethylethanaminium

  • Molecular FormulaC16H20ClFN3O2
  • Average mass340.800 Da
  • Monoisotopic mass340.122253 Da
  • ChemSpider ID7105114

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R)-1-(2-Chlor-6-fluorphenyl)-2-{(E)-[(2R)-2-cyan-3-ethoxy-3-oxopropyliden]amino}-N,N-dimethylethanaminium [German] [ACD/IUPAC Name]
(1R)-1-(2-Chloro-6-fluorophenyl)-2-{(E)-[(2R)-2-cyano-3-ethoxy-3-oxopropylidene]amino}-N,N-dimethylethanaminium [ACD/IUPAC Name]
(1R)-1-(2-Chloro-6-fluorophényl)-2-{(E)-[(2R)-2-cyano-3-éthoxy-3-oxopropylidène]amino}-N,N-diméthyléthanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, 2-chloro-α-[[[(1E,2R)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]-6-fluoro-N,N-dimethyl-, (αR)- [ACD/Index Name]

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

ZINC07698543 [DBID]

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

Density:
Boiling Point: 427.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 67 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  119.2
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -10.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1307
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6377  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0690
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2408
 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):  0.00082 Pa (6.15E-006 mm Hg)
  Log Koa (Koawin est  ): 12.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.1261 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.058E+004
      Log Koc:  4.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.179E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.334  hours  
  Kb Half-Life at pH 7:       6.806  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.663 (BCF = 4.606)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+009  hours   (1.159E+008 days)
    Half-Life from Model Lake : 3.034E+010  hours   (1.264E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.47e-006       2.62         1000       
   Water     29.9            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.48e+003 hr

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