ChemSpider 2D Image | MIV-150 | C19H17FN4O3

MIV-150

  • Molecular FormulaC19H17FN4O3
  • Average mass368.362 Da
  • Monoisotopic mass368.128479 Da
  • ChemSpider ID417266

More details:

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

1-(5-Cyan-2-pyridinyl)-3-[2-(6-fluor-2-hydroxy-3-propionylphenyl)cyclopropyl]harnstoff [German] [ACD/IUPAC Name]
1-(5-Cyano-2-pyridinyl)-3-[2-(6-fluoro-2-hydroxy-3-propionylphenyl)cyclopropyl]urea [ACD/IUPAC Name]
1-(5-Cyano-2-pyridinyl)-3-[2-(6-fluoro-2-hydroxy-3-propionylphényl)cyclopropyl]urée [French] [ACD/IUPAC Name]
1-(5-cyanopyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
MIV-150
Urea, N-(5-cyano-2-pyridinyl)-N'-[2-[6-fluoro-2-hydroxy-3-(1-oxopropyl)phenyl]cyclopropyl]- [ACD/Index Name]
1-(5-Cyano-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea
231957-54-3 [RN]
824VSI942Y
N-[cis-2-(6-Fluoro-2-hydroxy-3-propionylphenyl)cyclopropyl]-N'-[2-(5-cyanopyridyl)]urea

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

AIDS085673 [DBID]
AIDS-085673 [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: 501.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 257.3±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 94.99
ACD/KOC (pH 5.5): 903.38
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 51.39
ACD/KOC (pH 7.4): 488.77
Polar Surface Area: 115 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 259.6±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-010 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):  5.38
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.261E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -17.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0919
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6407  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0329
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4733
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 21.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  3.05E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9230 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1028
      Log Koc:  3.012 

 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 = 1.404 (BCF = 25.33)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.644E+015  hours   (3.602E+014 days)
    Half-Life from Model Lake :  9.43E+016  hours   (3.929E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       2.71e-009       5.14         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

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