ChemSpider 2D Image | 1-{5-Chloro-2-[(3-methyl-3-oxetanyl)methoxy]phenyl}-3-(5-cyano-2-pyrazinyl)urea | C17H16ClN5O3

1-{5-Chloro-2-[(3-methyl-3-oxetanyl)methoxy]phenyl}-3-(5-cyano-2-pyrazinyl)urea

  • Molecular FormulaC17H16ClN5O3
  • Average mass373.794 Da
  • Monoisotopic mass373.094177 Da
  • ChemSpider ID9581070

More details:

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

1-{5-Chlor-2-[(3-methyl-3-oxetanyl)methoxy]phenyl}-3-(5-cyan-2-pyrazinyl)harnstoff [German] [ACD/IUPAC Name]
1-{5-Chloro-2-[(3-methyl-3-oxetanyl)methoxy]phenyl}-3-(5-cyano-2-pyrazinyl)urea [ACD/IUPAC Name]
1-{5-Chloro-2-[(3-méthyl-3-oxétanyl)méthoxy]phényl}-3-(5-cyano-2-pyrazinyl)urée [French] [ACD/IUPAC Name]
1-{5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea
Urea, N-[5-chloro-2-[(3-methyl-3-oxetanyl)methoxy]phenyl]-N'-(5-cyano-2-pyrazinyl)- [ACD/Index Name]
1-[5-Chloro-2-(3-methyl-oxetan-3-ylmethoxy)-phenyl]-3-(5-cyano-pyrazin-2-yl)-urea
A-641397

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.7±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.43
ACD/KOC (pH 5.5): 608.33
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.02
ACD/KOC (pH 7.4): 603.73
Polar Surface Area: 109 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 260.2±5.0 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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-011  (Modified Grain method)
    Subcooled liquid VP: 3.22E-009 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):  1.919
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -17.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2948
   Biowin2 (Non-Linear Model)     :   0.0708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8052  (months      )
   Biowin4 (Primary Survey Model) :   2.9918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0726
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7504
 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):  4.29E-007 Pa (3.22E-009 mm Hg)
  Log Koa (Koawin est  ): 21.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99 
       Octanol/air (Koa) model:  6.62E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9453 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.34
      Log Koc:  1.961 

 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 = 2.094 (BCF = 124.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.925E+016  hours   (1.219E+015 days)
    Half-Life from Model Lake : 3.191E+017  hours   (1.33E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       7.77e-011       6.77         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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