ChemSpider 2D Image | 2,2,2-Trifluoroethyl 2-[(4-formylphenyl)(methyl)amino]ethanesulfonate | C12H14F3NO4S

2,2,2-Trifluoroethyl 2-[(4-formylphenyl)(methyl)amino]ethanesulfonate

  • Molecular FormulaC12H14F3NO4S
  • Average mass325.304 Da
  • Monoisotopic mass325.059570 Da
  • ChemSpider ID1269349

More details:

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

2,2,2-Trifluorethyl-2-[(4-formylphenyl)(methyl)amino]ethansulfonat [German] [ACD/IUPAC Name]
2,2,2-Trifluoroethyl 2-[(4-formylphenyl)(methyl)amino]ethanesulfonate [ACD/IUPAC Name]
2-[(4-Formylphényl)(méthyl)amino]éthanesulfonate de 2,2,2-trifluoroéthyle [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[(4-formylphenyl)methylamino]-, 2,2,2-trifluoroethyl ester [ACD/Index Name]
2,2,2-trifluoroethyl {2-[(4-formylphenyl)methylamino]ethyl}sulfonate
2,2,2-trifluoroethyl 2-((4-formylphenyl)(methyl)amino)ethanesulfonate
2,2,2-trifluoroethyl 2-[(4-formylphenyl)(methyl)amino]ethane-1-sulfonate
307511-60-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD01917248

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

BIM-0001670.P001 [DBID]
CBMicro_001811 [DBID]
ZINC01746305 [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: 457.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.7±28.7 °C
Index of Refraction: 1.512
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.38
ACD/KOC (pH 5.5): 279.66
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.38
ACD/KOC (pH 7.4): 279.67
Polar Surface Area: 72 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 232.4±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-006  (Modified Grain method)
    Subcooled liquid VP: 2.16E-005 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):  255.3
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1213.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1516
   Biowin2 (Non-Linear Model)     :   0.0893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7348  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3046
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4995
 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):  0.00288 Pa (2.16E-005 mm Hg)
  Log Koa (Koawin est  ): 9.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.00234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0363 
       Mackay model           :  0.0769 
       Octanol/air (Koa) model:  0.158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.2835 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.4
      Log Koc:  2.617 

 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 = 0.682 (BCF = 4.812)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.518E+006  hours   (2.716E+005 days)
    Half-Life from Model Lake : 7.111E+007  hours   (2.963E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.000901        3.28         1000       
   Water     29.1            4.32e+003    1000       
   Soil      70.8            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.52e+003 hr

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