ChemSpider 2D Image | N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA | C15H16ClFN4OS

N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA

  • Molecular FormulaC15H16ClFN4OS
  • Average mass354.830 Da
  • Monoisotopic mass354.071747 Da
  • ChemSpider ID2272113

More details:

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

1-(5-Chlor-2-pyridinyl)-3-[2-(4-ethoxy-3-fluor-2-pyridinyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(5-Chloro-2-pyridinyl)-3-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]thiourea [ACD/IUPAC Name]
1-(5-Chloro-2-pyridinyl)-3-[2-(4-éthoxy-3-fluoro-2-pyridinyl)éthyl]thiourée [French] [ACD/IUPAC Name]
N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
Thiourea, N-(5-chloro-2-pyridinyl)-N'-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]- [ACD/Index Name]
1-(5-chloropyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
1-(5-Chloro-pyridin-2-yl)-3-[2-(4-ethoxy-3-fluoro-pyridin-2-yl)-ethyl]-thiourea
3-(5-chloropyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
FTC
PETT-2

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

AIDS008737 [DBID]
AIDS-008737 [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: 476.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.2±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.17
ACD/KOC (pH 5.5): 618.31
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.37
ACD/KOC (pH 7.4): 631.43
Polar Surface Area: 91 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 259.5±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-009  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  317.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7451 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -13.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3262
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1860  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0196
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6996
 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):  6.45E-005 Pa (4.84E-007 mm Hg)
  Log Koa (Koawin est  ): 15.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0465 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7921 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7571
      Log Koc:  3.879 

 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 = 1.345 (BCF = 22.15)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.634E+011  hours   (1.931E+010 days)
    Half-Life from Model Lake : 5.055E+012  hours   (2.106E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.03e-008       2.96         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

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