ChemSpider 2D Image | 3-Nitro-4-(1-piperazinyl)benzotrifluoride | C11H12F3N3O2

3-Nitro-4-(1-piperazinyl)benzotrifluoride

  • Molecular FormulaC11H12F3N3O2
  • Average mass275.227 Da
  • Monoisotopic mass275.088165 Da
  • ChemSpider ID2051857

More details:

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

1-[2-Nitro-4-(trifluormethyl)phenyl]piperazin [German] [ACD/IUPAC Name]
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine [ACD/IUPAC Name]
1-[2-Nitro-4-(trifluorométhyl)phényl]pipérazine [French] [ACD/IUPAC Name]
3-Nitro-4-(1-piperazinyl)benzotrifluoride
58315-38-1 [RN]
Piperazine, 1-[2-nitro-4-(trifluoromethyl)phenyl]- [ACD/Index Name]
[2-nitro-4-(trifluoromethyl)phenyl]piperazine
[58315-38-1] [RN]
1 - (2 - Nitro - 4 - trifluoromethylphenyl) - piperazine
1-(2-nitro-4-(triflouromethyl)phenyl)piperazine
More...

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

EU-0004535 [DBID]
MFCD00052613 [DBID]
ZERO/006279 [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: 370.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.6±27.9 °C
Index of Refraction: 1.516
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 53.55
Polar Surface Area: 61 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 203.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00018 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):  732.1
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  449.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.876E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -6.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2604
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6780  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1901
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0419
 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):  0.024 Pa (0.00018 mm Hg)
  Log Koa (Koawin est  ): 8.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  0.000148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00449 
       Mackay model           :  0.0099 
       Octanol/air (Koa) model:  0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4177 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0072 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2795
      Log Koc:  3.446 

 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 = 1.090 (BCF = 12.31)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+005  hours   (4761 days)
    Half-Life from Model Lake : 1.247E+006  hours   (5.195E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.0234          5.53         1000       
   Water     16.6            4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 3.44e+003 hr

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