ChemSpider 2D Image | N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE | C17H19ClN2O2S

N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE

  • Molecular FormulaC17H19ClN2O2S
  • Average mass350.863 Da
  • Monoisotopic mass350.085571 Da
  • ChemSpider ID7832704

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Furancarbothioamide, N-[4-chloro-3-[(E)-[(1,1-dimethylethoxy)imino]methyl]phenyl]-2-methyl- [ACD/Index Name]
3-furancarboximidothioic acid, N-[4-chloro-3-[(E)-[(1,1-dimethylethoxy)imino]methyl]phenyl]-2-methyl-
N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE
N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbimidothioic acid
N-{4-Chlor-3-[(E)-{[(2-methyl-2-propanyl)oxy]imino}methyl]phenyl}-2-methyl-3-furancarbothioamid [German] [ACD/IUPAC Name]
N-{4-Chloro-3-[(E)-{[(2-methyl-2-propanyl)oxy]imino}methyl]phenyl}-2-methyl-3-furancarbothioamide [ACD/IUPAC Name]
N-{4-Chloro-3-[(E)-{[(2-méthyl-2-propanyl)oxy]imino}méthyl]phényl}-2-méthyl-3-furanecarbothioamide [French] [ACD/IUPAC Name]
172998-57-1 [RN]
2-Methyl-furan-3-carbothioic acid [3-(tert-butoxyimino-methyl)-4-chloro-phenyl]-amide
3-Furancarbothioamide, N-(4-chloro-3-(((1,1-dimethylethoxy)iminomethyl)phenyl)-2-methyl-
More...

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

AIDS030017 [DBID]
AIDS-030017 [DBID]
NSC 645129 [DBID]
NSC645129 [DBID]
UC 10 [DBID]
UC-10 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 444.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.6±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3774.11
ACD/KOC (pH 5.5): 12643.64
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3760.13
ACD/KOC (pH 7.4): 12596.81
Polar Surface Area: 79 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 291.5±7.0 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-006 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):  0.2416
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.650E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -6.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4790
   Biowin2 (Non-Linear Model)     :   0.0799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8760  (months      )
   Biowin4 (Primary Survey Model) :   3.1596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0572
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5228
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 11.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.5059 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.934E+004
      Log Koc:  4.467 

 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 = 3.271 (BCF = 1865)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+005  hours   (5216 days)
    Half-Life from Model Lake : 1.366E+006  hours   (5.691E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0206          1.81         1000       
   Water     6.84            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  29.5            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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