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Search term: MF = 'C_{12}H_{16}F_{2}N_{2}O'
ChemSpider 2D Image | 1-(2,4-Difluorophenyl)-3-(3-pentanyl)urea | C12H16F2N2O

1-(2,4-Difluorophenyl)-3-(3-pentanyl)urea

  • Molecular FormulaC12H16F2N2O
  • Average mass242.265 Da
  • Monoisotopic mass242.123077 Da
  • ChemSpider ID4971235

More details:

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

1-(2,4-Difluorophenyl)-3-(3-pentanyl)urea [ACD/IUPAC Name]
1-(2,4-Difluorophényl)-3-(3-pentanyl)urée [French] [ACD/IUPAC Name]
1-(2,4-Difluorphenyl)-3-(3-pentanyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2,4-difluorophenyl)-N'-(1-ethylpropyl)- [ACD/Index Name]
[(2,4-difluorophenyl)amino]-N-(ethylpropyl)carboxamide
1-(2,4-Difluoro-phenyl)-3-(1-ethyl-propyl)-urea
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
895900-27-3 [RN]
MFCD06146554
N-(2,4-difluorophenyl)-N'-(1-ethylpropyl)urea

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

ZINC06731183 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 284.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 125.6±27.3 °C
    Index of Refraction: 1.519
    Molar Refractivity: 62.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 111.78
    ACD/KOC (pH 5.5): 1018.20
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 111.77
    ACD/KOC (pH 7.4): 1018.07
    Polar Surface Area: 41 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 206.2±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000229 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):  28.72
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.648 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 :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.341E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9878
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8499  (months      )
   Biowin4 (Primary Survey Model) :   3.5251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2768
 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):  0.0305 Pa (0.000229 mm Hg)
  Log Koa (Koawin est  ): 10.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-005 
       Octanol/air (Koa) model:  0.00927 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00354 
       Mackay model           :  0.0078 
       Octanol/air (Koa) model:  0.426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6781 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1221
      Log Koc:  3.087 

 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 = 1.967 (BCF = 92.76)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.873E+005  hours   (2.031E+004 days)
    Half-Life from Model Lake : 5.316E+006  hours   (2.215E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0088          12.4         1000       
   Water     9.42            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.733           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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