ChemSpider 2D Image | 2-(1-Pyrrolidinyl)-5-(trifluoromethyl)aniline | C11H13F3N2

2-(1-Pyrrolidinyl)-5-(trifluoromethyl)aniline

  • Molecular FormulaC11H13F3N2
  • Average mass230.230 Da
  • Monoisotopic mass230.103088 Da
  • ChemSpider ID452549

More details:

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

133184-80-2 [RN]
2-(1-Pyrrolidinyl)-5-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)-5-(trifluoromethyl)aniline [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)-5-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
2-tetrahydro-1H-pyrrol-1-yl-5-(trifluoromethyl)aniline
Benzenamine, 2-(1-pyrrolidinyl)-5-(trifluoromethyl)- [ACD/Index Name]
MFCD00042162 [MDL number]
N-[2-Amino-4-(trifluoromethyl)phenyl]pyrrolidine
N-[2-Amino-4-trifluoromethylphenyl]pyrrolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01585750 [DBID]
CCRIS 4693 [DBID]
Maybridge1_001246 [DBID]
ZINC00091115 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 315.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 144.5±27.9 °C
Index of Refraction: 1.532
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 63.40
ACD/KOC (pH 5.5): 555.16
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.79
ACD/KOC (pH 7.4): 1110.22
Polar Surface Area: 29 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 179.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000753  (Modified Grain method)
    Subcooled liquid VP: 0.00282 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):  70.19
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3215
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7877  (months      )
   Biowin4 (Primary Survey Model) :   2.8448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0596
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2829
 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):  0.376 Pa (0.00282 mm Hg)
  Log Koa (Koawin est  ): 8.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-006 
       Octanol/air (Koa) model:  3.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000288 
       Mackay model           :  0.000638 
       Octanol/air (Koa) model:  0.00289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7457 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3771
      Log Koc:  3.576 

 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 = 1.677 (BCF = 47.48)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4356  hours   (181.5 days)
    Half-Life from Model Lake : 4.765E+004  hours   (1985 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.109           4.03         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.477           1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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