ChemSpider 2D Image | (2E)-N-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]ethyl}-3-(4-nitrophenyl)acrylamide | C18H16ClFN2O3S

(2E)-N-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]ethyl}-3-(4-nitrophenyl)acrylamide

  • Molecular FormulaC18H16ClFN2O3S
  • Average mass394.848 Da
  • Monoisotopic mass394.055420 Da
  • ChemSpider ID1625145

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-{2-[(2-Chlor-6-fluorbenzyl)sulfanyl]ethyl}-3-(4-nitrophenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]ethyl}-3-(4-nitrophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]éthyl}-3-(4-nitrophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-[[(2-chloro-6-fluorophenyl)methyl]thio]ethyl]-3-(4-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(2-{[(2-CHLORO-6-FLUOROPHENYL)METHYL]SULFANYL}ETHYL)-3-(4-NITROPHENYL)PROP-2-ENAMIDE
(2E)-N-{2-[(2-chloro-6-fluorobenzyl)sulfanyl]ethyl}-3-(4-nitrophenyl)prop-2-enamide
N-[2-(2-Chloro-6-fluoro-benzylsulfanyl)-ethyl]-3-(4-nitro-phenyl)-acrylamide
N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-3-(4-nitrophenyl)acrylamide

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

ZINC02813387 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 798.07
ACD/KOC (pH 5.5): 4157.99
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 798.07
ACD/KOC (pH 7.4): 4157.98
Polar Surface Area: 100 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 288.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.95E-009 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):  0.324
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -13.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3869
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1185
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 17.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  4.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2185 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.8785 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.556 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.857E+005
      Log Koc:  5.686 

 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 = 2.562 (BCF = 364.4)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.148E+011  hours   (2.145E+010 days)
    Half-Life from Model Lake : 5.616E+012  hours   (2.34E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       2.62e-006       4.28         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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