ChemSpider 2D Image | 5-Nitro-2-(2,2,2-trifluoroethoxy)pyridine | C7H5F3N2O3

5-Nitro-2-(2,2,2-trifluoroethoxy)pyridine

  • Molecular FormulaC7H5F3N2O3
  • Average mass222.121 Da
  • Monoisotopic mass222.025223 Da
  • ChemSpider ID533464

More details:

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

5-Nitro-2-(2,2,2-trifluorethoxy)pyridin [German] [ACD/IUPAC Name]
5-Nitro-2-(2,2,2-trifluoroethoxy)pyridine [ACD/IUPAC Name]
5-Nitro-2-(2,2,2-trifluoroéthoxy)pyridine [French] [ACD/IUPAC Name]
5-Nitro-2-[2,2,2-trifluoroethoxy]pyridine
72617-81-3 [RN]
Pyridine, 5-nitro-2-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
5-Nitro-2-(2,2,2-trifluoro-ethoxy)-pyridine
AC1LD80J
AC1Q1Y89
AGN-PC-0JTT5H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01043070 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 252.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 106.6±27.3 °C
Index of Refraction: 1.475
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.33
ACD/KOC (pH 5.5): 256.92
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.33
ACD/KOC (pH 7.4): 256.92
Polar Surface Area: 68 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 151.4±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00635  (Modified Grain method)
    Subcooled liquid VP: 0.0175 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):  235.6
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2385.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.877E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2063
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7535  (months      )
   Biowin4 (Primary Survey Model) :   3.2029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1517
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1808
 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):  2.33 Pa (0.0175 mm Hg)
  Log Koa (Koawin est  ): 7.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  4.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.000352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9145 E-12 cm3/molecule-sec
      Half-Life =    11.696 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1020
      Log Koc:  3.008 

 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 = 0.890 (BCF = 7.761)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5559  hours   (231.6 days)
    Half-Life from Model Lake : 6.077E+004  hours   (2532 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.787           281          1000       
   Water     24.2            1.44e+003    1000       
   Soil      74.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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