ChemSpider 2D Image | S-Benzyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzenecarbothioate | C18H12F7NO2S

S-Benzyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzenecarbothioate

  • Molecular FormulaC18H12F7NO2S
  • Average mass439.347 Da
  • Monoisotopic mass439.047699 Da
  • ChemSpider ID118080

More details:

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

2-[(2,2,3,3,4,4,4-Heptafluorobutanoyl)amino]benzènecarbothioate de S-benzyle [French] [ACD/IUPAC Name]
Benzenecarbothioic acid, 2-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-, S-(phenylmethyl) ester [ACD/Index Name]
S-Benzyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]benzenecarbothioate [ACD/IUPAC Name]
S-Benzyl-2-[(2,2,3,3,4,4,4-heptafluorbutanoyl)amino]benzolcarbothioat [German] [ACD/IUPAC Name]
82422-25-1 [RN]
Benzenecarbothioic acid, 2-((2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino)-, S-(phenylmethyl) ester
N-(2-BENZYLSULFANYLCARBONYLPHENYL)-2,2,3,3,4,4,4-HEPTAFLUORO-BUTANAMIDE
S-(Phenylmethyl) 2-((2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino)benzenecarbothioate
TBHBA
Thiobenzyl N-heptafluorobutyrylanthranilate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 453.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18713.90
ACD/KOC (pH 5.5): 39773.05
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18558.11
ACD/KOC (pH 7.4): 39441.94
Polar Surface Area: 71 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 300.0±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-009  (Modified Grain method)
    Subcooled liquid VP: 2.01E-007 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):  0.003001
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003046 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.068E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -7.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0117
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2589  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1932
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0483
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9933 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.86E+004
      Log Koc:  4.947 

 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 = 4.496 (BCF = 3.135e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.948E+006  hours   (2.062E+005 days)
    Half-Life from Model Lake : 5.398E+007  hours   (2.249E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.0015          12.2         1000       
   Water     0.72            4.32e+003    1000       
   Soil      53.9            8.64e+003    1000       
   Sediment  45.4            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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