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Search term: MF = 'C_{13}H_{12}FN_{3}O_{2}'
ChemSpider 2D Image | (4E)-N-[(4-Fluorobenzyl)oxy]-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-imine | C13H12FN3O2

(4E)-N-[(4-Fluorobenzyl)oxy]-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-imine

  • Molecular FormulaC13H12FN3O2
  • Average mass261.252 Da
  • Monoisotopic mass261.091370 Da
  • ChemSpider ID4735154

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-N-[(4-Fluorbenzyl)oxy]-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-imin [German] [ACD/IUPAC Name]
(4E)-N-[(4-Fluorobenzyl)oxy]-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-imine [ACD/IUPAC Name]
(4E)-N-[(4-Fluorobenzyl)oxy]-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-imine [French] [ACD/IUPAC Name]
2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, O-[(4-fluorophenyl)methyl]oxime, (4E)- [ACD/Index Name]
[(4-fluorophenyl)methoxy]-5,6,7-trihydrobenzo[2,3-c]1,2,5-oxadiazol-4-ylideneazamethane
6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-one O-(4-fluorobenzyl)oxime
6,7-Dihydro-5H-benzo[1,2,5]oxadiazol-4-one o-(4-fluoro-benzyl)-oxime

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

A2853/0120355 [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: 403.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 197.7±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.99
ACD/KOC (pH 5.5): 377.86
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.99
ACD/KOC (pH 7.4): 377.86
Polar Surface Area: 61 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 186.4±7.0 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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  25.18
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.499 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -4.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1322
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1400  (months      )
   Biowin4 (Primary Survey Model) :   3.4157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0868
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0852
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  4.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.0038 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1187 E-12 cm3/molecule-sec
      Half-Life =     0.962 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+004
      Log Koc:  4.617 

 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 = 1.924 (BCF = 83.92)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2922  hours   (121.8 days)
    Half-Life from Model Lake : 3.202E+004  hours   (1334 days)

 Removal In Wastewater Treatment:
    Total removal:              11.16  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.385           23.1         1000       
   Water     13.4            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.919           1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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