Found 1215 results

Search term: MF = 'C_{18}H_{18}F_{2}N_{2}O_{3}S'
ChemSpider 2D Image | Ethyl 4-({[2-(difluoromethoxy)-4-methylphenyl]carbamothioyl}amino)benzoate | C18H18F2N2O3S

Ethyl 4-({[2-(difluoromethoxy)-4-methylphenyl]carbamothioyl}amino)benzoate

  • Molecular FormulaC18H18F2N2O3S
  • Average mass380.409 Da
  • Monoisotopic mass380.100616 Da
  • ChemSpider ID2228933

More details:

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

4-({[2-(Difluorométhoxy)-4-méthylphényl]carbamothioyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[[2-(difluoromethoxy)-4-methylphenyl]amino]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[2-(difluoromethoxy)-4-methylphenyl]carbamothioyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({[2-(difluormethoxy)-4-methylphenyl]carbamothioyl}amino)benzoat [German] [ACD/IUPAC Name]
4-[3-(2-Difluoromethoxy-4-methyl-phenyl)-thioureido]-benzoic acid ethyl ester
889347-79-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 4-(3-(2-(difluoromethoxy)-4-methylphenyl)thioureido)benzoate
ethyl 4-[({[2-(difluoromethoxy)-4-methylphenyl]amino}carbonothioyl)amino]benzoate
ethyl 4-[({[2-(difluoromethoxy)-4-methylphenyl]amino}thioxomethyl)amino]benzoate
More...

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

ZINC05041492 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 473.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.2±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.36
    ACD/KOC (pH 5.5): 3086.72
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.15
    ACD/KOC (pH 7.4): 3085.49
    Polar Surface Area: 92 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 283.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.5517
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.580E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1374
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3789
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6411
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  1.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6650 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2394
      Log Koc:  3.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.785 (BCF = 609.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+007  hours   (4.489E+005 days)
    Half-Life from Model Lake : 1.175E+008  hours   (4.897E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00301         2.38         1000       
   Water     10.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.11            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement