ChemSpider 2D Image | 2-Nitro-4-(trifluoromethyl)phenol | C7H4F3NO3

2-Nitro-4-(trifluoromethyl)phenol

  • Molecular FormulaC7H4F3NO3
  • Average mass207.107 Da
  • Monoisotopic mass207.014328 Da
  • ChemSpider ID9433

More details:

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

206-927-9 [EINECS]
2-Nitro-4-(trifluormethyl)phenol [German] [ACD/IUPAC Name]
2-Nitro-4-(trifluoromethyl)phenol [ACD/IUPAC Name]
2-Nitro-4-(trifluorométhyl)phénol [French] [ACD/IUPAC Name]
400-99-7 [RN]
Phenol, 2-nitro-4-(trifluoromethyl)- [ACD/Index Name]
WNR BQ EXFFF [WLN]
[400-99-7] [RN]
2-Nitro-α,α,α-trifluoro-p-cresol
2-Nitro-α,α,α-trifluoro-p-cresol
More...

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

2215510 [Beilstein] [DBID]
MFCD00009791 [DBID]
238759_ALDRICH [DBID]
BRN 2215510 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 207.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.507
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 47.76
ACD/KOC (pH 5.5): 458.93
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 12.38
Polar Surface Area: 66 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 133.2±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) =  2.87
    Log Kow (Exper. database match) =  2.34
       Exper. Ref:  Schwarzenbach,RP et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00133  (Modified Grain method)
    BP  (exp database):  92-94 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.00444 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):  403.7
       log Kow used: 2.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.978E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (exp database)
  Log Kaw used:  -2.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0607
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1153  (months      )
   Biowin4 (Primary Survey Model) :   3.2058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4165
 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):  0.592 Pa (0.00444 mm Hg)
  Log Koa (Koawin est  ): 4.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-006 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000183 
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9772 E-12 cm3/molecule-sec
      Half-Life =    10.945 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2251
      Log Koc:  3.352 

 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 = 1.102 (BCF = 12.64)
       log Kow used: 2.34 (expkow database)

 Volatilization from Water:
    Henry LC:  6.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.33  hours
    Half-Life from Model Lake :      287.9  hours   (11.99 days)

 Removal In Wastewater Treatment:
    Total removal:               5.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                3.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.11            263          1000       
   Water     21.8            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 980 hr

Click to predict properties on the Chemicalize site


Advertisement