ChemSpider 2D Image | (2-Chloro-6-fluorophenyl)-N-{[(4S)-4-cyclopropyl-4-methyl-2,5-dioxo-1-imidazolidinyl]methyl}-N-methylmethanaminium | C16H20ClFN3O2

(2-Chloro-6-fluorophenyl)-N-{[(4S)-4-cyclopropyl-4-methyl-2,5-dioxo-1-imidazolidinyl]methyl}-N-methylmethanaminium

  • Molecular FormulaC16H20ClFN3O2
  • Average mass340.800 Da
  • Monoisotopic mass340.122253 Da
  • ChemSpider ID7532023

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2-Chlor-6-fluorphenyl)-N-{[(4S)-4-cyclopropyl-4-methyl-2,5-dioxo-1-imidazolidinyl]methyl}-N-methylmethanaminium [German] [ACD/IUPAC Name]
(2-Chloro-6-fluorophenyl)-N-{[(4S)-4-cyclopropyl-4-methyl-2,5-dioxo-1-imidazolidinyl]methyl}-N-methylmethanaminium [ACD/IUPAC Name]
(2-Chloro-6-fluorophényl)-N-{[(4S)-4-cyclopropyl-4-méthyl-2,5-dioxo-1-imidazolidinyl]méthyl}-N-méthylméthanaminium [French] [ACD/IUPAC Name]
1-Imidazolidinemethanaminium, N-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-N,4-dimethyl-2,5-dioxo-, (4S)- [ACD/Index Name]

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

ZINC08113314 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 38.15
ACD/KOC (pH 5.5): 372.59
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 70.21
ACD/KOC (pH 7.4): 685.65
Polar Surface Area: 54 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-008 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):  52.9
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -8.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7958
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3678  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2213
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6026
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 11.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  0.0359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4735 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.059E+004
      Log Koc:  4.025 

 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 = 1.221 (BCF = 16.62)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.088E+007  hours   (8.698E+005 days)
    Half-Life from Model Lake : 2.277E+008  hours   (9.489E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.00754         2.2          1000       
   Water     13.2            4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 4.05e+003 hr

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