ChemSpider 2D Image | nifluridide | C10H6F7N3O3

nifluridide

  • Molecular FormulaC10H6F7N3O3
  • Average mass349.162 Da
  • Monoisotopic mass349.029724 Da
  • ChemSpider ID4576529

More details:

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

61444-62-0 [RN]
6'-Amino-a,a,a,2,2,3,3-heptafluoro-5'-nitropropion-m-toluidide
N-[2-Amino-3-nitro-5-(trifluormethyl)phenyl]-2,2,3,3-tetrafluorpropanamid [German] [ACD/IUPAC Name]
N-[2-Amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanamide [ACD/IUPAC Name]
N-[2-Amino-3-nitro-5-(trifluorométhyl)phényl]-2,2,3,3-tétrafluoropropanamide [French] [ACD/IUPAC Name]
nifluridide
Propanamide, N-[2-amino-3-nitro-5-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoro- [ACD/Index Name]
6'-Amino-α,α,α,2,2,3,3-heptafluoro-5'-nitro-m-propionotoluidide
Compound 109168
D05213
More...

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

849K45OH8R [DBID]
AI3-29243 [DBID]
Caswell No. 419AA [DBID]
EPA Pesticide Chemical Code 121101 [DBID]
UNII:849K45OH8R [DBID]
UNII-849K45OH8R [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 375.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.2±27.9 °C
Index of Refraction: 1.501
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.69
ACD/KOC (pH 5.5): 1531.27
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.04
ACD/KOC (pH 7.4): 1510.72
Polar Surface Area: 101 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 208.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  1.57
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -8.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4517
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3437  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3903
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9146
 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):  0.000831 Pa (6.23E-006 mm Hg)
  Log Koa (Koawin est  ): 13.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  2.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2693 E-12 cm3/molecule-sec
      Half-Life =    39.719 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7402
      Log Koc:  3.869 

 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 = 2.547 (BCF = 352.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.218E+007  hours   (1.341E+006 days)
    Half-Life from Model Lake :  3.51E+008  hours   (1.463E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       6.52e-005       953          1000       
   Water     3.84            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.92            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

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