ChemSpider 2D Image | (4-Chloro-5-{4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl}-6-[(2,2,2-trifluoroethyl)amino]-2-pyrimidinyl)methylcyanamide | C18H18ClF5N6O

(4-Chloro-5-{4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl}-6-[(2,2,2-trifluoroethyl)amino]-2-pyrimidinyl)methylcyanamide

  • Molecular FormulaC18H18ClF5N6O
  • Average mass464.820 Da
  • Monoisotopic mass464.115082 Da
  • ChemSpider ID9926336

More details:

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

(4-Chlor-5-{4-[2-(dimethylamino)ethoxy]-2,6-difluorphenyl}-6-[(2,2,2-trifluorethyl)amino]-2-pyrimidinyl)methylcyanamid [German] [ACD/IUPAC Name]
(4-Chloro-5-{4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl}-6-[(2,2,2-trifluoroethyl)amino]-2-pyrimidinyl)methylcyanamide [ACD/IUPAC Name]
(4-Chloro-5-{4-[2-(diméthylamino)éthoxy]-2,6-difluorophényl}-6-[(2,2,2-trifluoroéthyl)amino]-2-pyrimidinyl)méthylcyanamide [French] [ACD/IUPAC Name]
(4-chloro-5-{4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl}-6-[(2,2,2-trifluoroethyl)amino]pyrimidin-2-yl)methylcyanamide
Cyanamide, N-[4-chloro-5-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-6-[(2,2,2-trifluoroethyl)amino]-2-pyrimidinyl]-N-methyl- [ACD/Index Name]
(4-chloro-5-(4-(2-(dimethylamino)ethoxy)-2,6-difluorophenyl)-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl)(methyl)cyanamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL413918/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.0±60.0 °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±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.37
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 38.40
ACD/KOC (pH 7.4): 246.83
Polar Surface Area: 77 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 326.0±3.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  5.441
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.013E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.1037
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1907  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4450  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4590
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0925
 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):  4.51E-006 Pa (3.38E-008 mm Hg)
  Log Koa (Koawin est  ): 11.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.0446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5619 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.667E+004
      Log Koc:  4.564 

 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 = 2.322 (BCF = 209.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+006  hours   (4.696E+004 days)
    Half-Life from Model Lake :  1.23E+007  hours   (5.123E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0207          3.54         1000       
   Water     5.58            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  1.93            3.89e+004    0          
     Persistence Time: 5.48e+003 hr

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