ChemSpider 2D Image | 2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methyl-2-propanyl)amino]ethanol | C13H18ClF3N2O

2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methyl-2-propanyl)amino]ethanol

  • Molecular FormulaC13H18ClF3N2O
  • Average mass310.743 Da
  • Monoisotopic mass310.105988 Da
  • ChemSpider ID8173370

More details:

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

2-[4-Amino-3-chlor-5-(trifluormethyl)phenyl]-2-[(2-methyl-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methyl-2-propanyl)amino]ethanol [ACD/IUPAC Name]
2-[4-Amino-3-chloro-5-(trifluorométhyl)phényl]-2-[(2-méthyl-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
Benzeneethanol, 4-amino-3-chloro-β-[(1,1-dimethylethyl)amino]-5-(trifluoromethyl)- [ACD/Index Name]
2-(4-amino-3-chloro-5-trifluoromethylphenyl)-2-t-butylamino-ethanol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 363.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 173.5±26.5 °C
Index of Refraction: 1.517
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.47
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 47.07
ACD/KOC (pH 7.4): 374.36
Polar Surface Area: 58 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 243.1±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  731.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4820.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.872E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2084
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0076
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2387
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 13.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6612 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691
      Log Koc:  2.839 

 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 = 0.606 (BCF = 4.04)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+009  hours   (1.239E+008 days)
    Half-Life from Model Lake : 3.245E+010  hours   (1.352E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.53e-006       9.28         1000       
   Water     11.6            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.86e+003 hr

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