ChemSpider 2D Image | Nifoxipam | C15H10FN3O4

Nifoxipam

  • Molecular FormulaC15H10FN3O4
  • Average mass315.256 Da
  • Monoisotopic mass315.065521 Da
  • ChemSpider ID2319383

More details:

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

2H-1,4-Benzodiazepin-2-one, 5-(2-fluorophenyl)-1,3-dihydro-3-hydroxy-7-nitro- [ACD/Index Name]
3-hydroxydesmethylflunitrazepam
5-(2-Fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
5-(2-Fluorophényl)-3-hydroxy-7-nitro-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
5-(2-Fluorphenyl)-3-hydroxy-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
74723-10-7 [RN]
9O6C9M3CH6
MFCD01762347
Nifoxipam [Wiki]
UNII:9O6C9M3CH6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DP 370 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 551.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.5±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.48
ACD/KOC (pH 5.5): 132.58
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 132.48
Polar Surface Area: 108 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 200.8±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-013  (Modified Grain method)
    Subcooled liquid VP: 2.97E-011 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):  198.3
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.497E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -9.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1487
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0317  (months      )
   Biowin4 (Primary Survey Model) :   3.6328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0382
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4417
 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):  3.96E-009 Pa (2.97E-011 mm Hg)
  Log Koa (Koawin est  ): 11.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  758 
       Octanol/air (Koa) model:  0.0605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0242 E-12 cm3/molecule-sec
      Half-Life =     1.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  520.9
      Log Koc:  2.717 

 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 = 0.483 (BCF = 3.042)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.022E+008  hours   (1.259E+007 days)
    Half-Life from Model Lake : 3.297E+009  hours   (1.374E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.323           25.6         1000       
   Water     35.9            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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