Found 7398 results

Search term: MF = 'C_{15}H_{14}F_{2}N_{2}O_{2}'
ChemSpider 2D Image | 1-(3,4-Difluorophenyl)-3-(2-methoxy-5-methylphenyl)urea | C15H14F2N2O2

1-(3,4-Difluorophenyl)-3-(2-methoxy-5-methylphenyl)urea

  • Molecular FormulaC15H14F2N2O2
  • Average mass292.281 Da
  • Monoisotopic mass292.102325 Da
  • ChemSpider ID13042374

More details:

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

1-(3,4-Difluorophenyl)-3-(2-methoxy-5-methylphenyl)urea [ACD/IUPAC Name]
1-(3,4-Difluorophényl)-3-(2-méthoxy-5-méthylphényl)urée [French] [ACD/IUPAC Name]
1-(3,4-Difluorphenyl)-3-(2-methoxy-5-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3,4-difluorophenyl)-N'-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
1-(3,4-Difluoro-phenyl)-3-(2-methoxy-5-methyl-phenyl)-urea
MFCD06056863
N-(3,4-difluorophenyl)-N'-(2-methoxy-5-methylphenyl)urea

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

Density: 1.3±0.1 g/cm3
Boiling Point: 313.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.6±27.9 °C
Index of Refraction: 1.618
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.22
ACD/KOC (pH 5.5): 2702.83
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.08
ACD/KOC (pH 7.4): 2701.92
Polar Surface Area: 50 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 218.6±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 5.19E-006 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):  5.251
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28386 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 :   9.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8250
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6064  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0098
 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):  0.000692 Pa (5.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  6.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3312 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3919
      Log Koc:  3.593 

 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 = 2.378 (BCF = 238.7)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+008  hours   (4.221E+006 days)
    Half-Life from Model Lake : 1.105E+009  hours   (4.605E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       1.99e-005       2.23         1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement