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ChemSpider 2D Image | 1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea | C17H15F3N2O3

1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea

  • Molecular FormulaC17H15F3N2O3
  • Average mass352.308 Da
  • Monoisotopic mass352.103485 Da
  • ChemSpider ID513394

More details:






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

1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-3-[3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-2-ylméthyl)-3-[3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-N'-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-3-(3-trifluoromethyl-phenyl)-urea
351436-70-9 [RN]
N-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-N'-[3-(trifluoromethyl)phenyl]urea
N-(2H,3H-benzo[e]1,4-dioxin-2-ylmethyl){[3-(trifluoromethyl)phenyl]amino}carboxamide
Urea, 1-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-(3-trifluoromethylphenyl)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 424.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.7±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 340.70
ACD/KOC (pH 5.5): 2260.90
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 340.67
ACD/KOC (pH 7.4): 2260.69
Polar Surface Area: 60 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 259.2±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-009  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  3.669
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17056 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 :   5.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -10.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3232
   Biowin2 (Non-Linear Model)     :   0.0404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7914  (months      )
   Biowin4 (Primary Survey Model) :   3.2193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2539
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3741
 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):  6.85E-005 Pa (5.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  60 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6781 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7065
      Log Koc:  3.849 

 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 = 2.197 (BCF = 157.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+009  hours   (7.95E+007 days)
    Half-Life from Model Lake : 2.081E+010  hours   (8.672E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       8.68e-006       4.69         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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