ChemSpider 2D Image | Yarovenko's Reagent | C6H11ClF3N

Yarovenko's Reagent

  • Molecular FormulaC6H11ClF3N
  • Average mass189.606 Da
  • Monoisotopic mass189.053207 Da
  • ChemSpider ID119960

More details:

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

(2-chloro-1,1,2-trifluoroethyl)diethylamine
2-Chlor-N,N-diethyl-1,1,2-trifluorethanamin [German] [ACD/IUPAC Name]
2-Chloro-N,N-diethyl-1,1,2-trifluoroethanamine [ACD/IUPAC Name]
2-Chloro-N,N-diéthyl-1,1,2-trifluoroéthanamine [French] [ACD/IUPAC Name]
357-83-5 [RN]
diethyl-(2-chloro-1,1,2-trifluoro-ethyl)-amine
Ethanamine, 2-chloro-N,N-diethyl-1,1,2-trifluoro- [ACD/Index Name]
MFCD00054672 [MDL number]
N,N-DIETHYL(2-CHLORO-1,1,2-TRIFLUOROETHYL)AMINE
N,N-Diethyl-2-chloro-1,1,2-trifluoroethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 109.8±35.0 °C at 760 mmHg
Vapour Pressure: 24.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 20.2±25.9 °C
Index of Refraction: 1.392
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.51
ACD/KOC (pH 5.5): 439.00
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.51
ACD/KOC (pH 7.4): 439.03
Polar Surface Area: 3 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 163.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7965
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2713.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.077E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -2.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1567
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1401  (months      )
   Biowin4 (Primary Survey Model) :   3.0321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2330
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8607
 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):  2.43E+003 Pa (18.2 mm Hg)
  Log Koa (Koawin est  ): 4.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-009 
       Octanol/air (Koa) model:  3.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-008 
       Mackay model           :  9.89E-008 
       Octanol/air (Koa) model:  2.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7082 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  775.7
      Log Koc:  2.890 

 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 = 0.923 (BCF = 8.38)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000237 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.807  hours
    Half-Life from Model Lake :      167.9  hours   (6.996 days)

 Removal In Wastewater Treatment:
    Total removal:              12.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:               10.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.6             14.5         1000       
   Water     30.1            1.44e+003    1000       
   Soil      67.2            2.88e+003    1000       
   Sediment  0.137           1.3e+004     0          
     Persistence Time: 474 hr

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