ChemSpider 2D Image | (4Z)-4-(4-Butoxy-3-chloro-5-methoxybenzylidene)-2-methyl-1,3-oxazol-5(4H)-one | C16H18ClNO4

(4Z)-4-(4-Butoxy-3-chloro-5-methoxybenzylidene)-2-methyl-1,3-oxazol-5(4H)-one

  • Molecular FormulaC16H18ClNO4
  • Average mass323.771 Da
  • Monoisotopic mass323.092438 Da
  • ChemSpider ID1413326
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-(4-Butoxy-3-chlor-5-methoxybenzyliden)-2-methyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(4-Butoxy-3-chloro-5-methoxybenzylidene)-2-methyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(4-Butoxy-3-chloro-5-méthoxybenzylidène)-2-méthyl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylene]-2-methyl-, (4Z)- [ACD/Index Name]
(4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
4-(4-Butoxy-3-chloro-5-methoxybenzylidene)-2-methyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
665014-39-1 [RN]
AC1LXTNG
QOFKAFBBKCTMAR-JYRVWZFOSA-N

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

AN-465/41672735 [DBID]
ZINC02160016 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 83.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.47
ACD/KOC (pH 5.5): 1474.26
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.48
ACD/KOC (pH 7.4): 1474.31
Polar Surface Area: 57 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 261.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  3.196
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.759E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -5.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9574
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6614
   Biowin6 (MITI Non-Linear Model):   0.4174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2188
 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):  9.88E-005 Pa (7.41E-007 mm Hg)
  Log Koa (Koawin est  ): 9.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  0.00212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8928 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.924 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4319
      Log Koc:  3.635 

 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 = 2.406 (BCF = 254.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.466E+004  hours   (1444 days)
    Half-Life from Model Lake : 3.782E+005  hours   (1.576E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.112           4.04         1000       
   Water     15              900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  3.8             8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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