ChemSpider 2D Image | N-{4-Chloro-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-methyl-3-furancarbothioamide | C17H18ClNO2S

N-{4-Chloro-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-methyl-3-furancarbothioamide

  • Molecular FormulaC17H18ClNO2S
  • Average mass335.848 Da
  • Monoisotopic mass335.074677 Da
  • ChemSpider ID2272425

More details:






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

178870-32-1 [RN]
3-Furancarbothioamide, N-[4-chloro-3-[(3-methyl-2-buten-1-yl)oxy]phenyl]-2-methyl- [ACD/Index Name]
N-{4-Chlor-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-methyl-3-furancarbothioamid [German] [ACD/IUPAC Name]
N-{4-Chloro-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-methyl-3-furancarbothioamide [ACD/IUPAC Name]
N-{4-Chloro-3-[(3-méthyl-2-butén-1-yl)oxy]phényl}-2-méthyl-3-furanecarbothioamide [French] [ACD/IUPAC Name]
2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE
3-Furancarbothioamide, N-(4-chloro-3-((3-methyl-2-butenyl)oxy)phenyl)-2-methyl-
3-FURANCARBOTHIOAMIDE,N-[4-CHLORO-3-[(3-METHYL-2-BUTEN-1-YL)OXY]PHENYL]-2-METHYL-
6-piperidin-1-ylpyridine-2-carboxylic acid
CHEMBL54893
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L7K247H29H [DBID]
UC-781 [DBID]
AIDS029940 [DBID]
AIDS-029940 [DBID]
AIDS224014 [DBID]
AIDS-224014 [DBID]
AIDS224021 [DBID]
AIDS-224021 [DBID]
NCI60_026594 [DBID]
NSC 675186 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 440.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.4±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3240.60
ACD/KOC (pH 5.5): 11336.88
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3227.38
ACD/KOC (pH 7.4): 11290.64
Polar Surface Area: 66 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 270.6±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-008  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.1887
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37159 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -5.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8020
   Biowin2 (Non-Linear Model)     :   0.8508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0632  (months      )
   Biowin4 (Primary Survey Model) :   3.4119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1800
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0116
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.0054 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.283 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4675
      Log Koc:  3.670 

 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 = 3.449 (BCF = 2810)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+004  hours   (1327 days)
    Half-Life from Model Lake : 3.475E+005  hours   (1.448E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00622         0.37         1000       
   Water     6.11            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  42.2            1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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