ChemSpider 2D Image | IDD594 | C16H12BrF2NO3S

IDD594

  • Molecular FormulaC16H12BrF2NO3S
  • Average mass416.237 Da
  • Monoisotopic mass414.968933 Da
  • ChemSpider ID3571927

More details:






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

{2-[(4-Brom-2-fluorbenzyl)carbamothioyl]-5-fluorphenoxy}essigsäure [German] [ACD/IUPAC Name]
{2-[(4-Bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[2-[[[(4-bromo-2-fluorophenyl)methyl]amino]thioxomethyl]-5-fluorophenoxy]- [ACD/Index Name]
Acide {2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophénoxy}acétique [French] [ACD/IUPAC Name]
IDD594
[2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID
2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamothioyl]-5-fluorophenoxy]acetic acid
2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxyacetic acid
314297-58-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 525.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.3±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.06
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 258.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-010  (Modified Grain method)
    Subcooled liquid VP: 6.09E-008 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):  0.9108
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.414E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7662
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5817  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7887  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0791
 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):  8.12E-006 Pa (6.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  1.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6671 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.047 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+010  hours   (4.254E+008 days)
    Half-Life from Model Lake : 1.114E+011  hours   (4.641E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       3.88e-006       2.32         1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.11            3.89e+004    0          
     Persistence Time: 8.55e+003 hr




                    

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