ChemSpider 2D Image | (2Z)-N-{[3-(5-Chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl}-3-(3-nitrophenyl)acrylamide | C24H17ClN4O4S

(2Z)-N-{[3-(5-Chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl}-3-(3-nitrophenyl)acrylamide

  • Molecular FormulaC24H17ClN4O4S
  • Average mass492.934 Da
  • Monoisotopic mass492.065918 Da
  • ChemSpider ID1650920
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-N-{[3-(5-Chlor-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl}-3-(3-nitrophenyl)acrylamid [German] [ACD/IUPAC Name]
(2Z)-N-{[3-(5-Chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl}-3-(3-nitrophenyl)acrylamide [ACD/IUPAC Name]
(2Z)-N-{[3-(5-Chloro-1,3-benzoxazol-2-yl)-2-méthylphényl]carbamothioyl}-3-(3-nitrophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[[[3-(5-chloro-2-benzoxazolyl)-2-methylphenyl]amino]thioxomethyl]-3-(3-nitrophenyl)-, (2Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.740
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4802.44
ACD/KOC (pH 5.5): 15008.30
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3735.34
ACD/KOC (pH 7.4): 11673.48
Polar Surface Area: 145 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 337.2±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-017  (Modified Grain method)
    Subcooled liquid VP: 5.41E-014 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):  0.002197
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5587e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.886E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -17.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5004
   Biowin2 (Non-Linear Model)     :   0.0721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5465
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3891
 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):  7.21E-012 Pa (5.41E-014 mm Hg)
  Log Koa (Koawin est  ): 23.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+005 
       Octanol/air (Koa) model:  3.19E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9938 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.6538 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.061 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.038 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.288E+005
      Log Koc:  5.968 

 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 = 3.960 (BCF = 9119)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.161E+015  hours   (2.567E+014 days)
    Half-Life from Model Lake : 6.721E+016  hours   (2.8E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       8.95e-006       1.96         1000       
   Water     1.14            4.32e+003    1000       
   Soil      59.9            8.64e+003    1000       
   Sediment  38.9            3.89e+004    0          
     Persistence Time: 1.31e+004 hr




                    

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