N-[(5Z)-5-(8-Methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]acetamide

Molecular FormulaC₂₀H₁₉N₃O₄S
Average mass397.448 Da
Monoisotopic mass397.109619 Da
ChemSpider ID1534349

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

acetamide, N-[(2Z,5Z)-4-hydroxy-5-(8-methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-2(5H)-thiazolylidene]-

Acetamide, N-[(5Z)-4,5-dihydro-5-(8-methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-4-oxo-2-thiazolyl]- [ACD/Index Name]

N-[(5Z)-5-(8-Methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]chinolin-1(2H)-yliden)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]

N-[(5Z)-5-(8-Méthoxy-4,4,6-triméthyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinoléin-1(2H)-ylidène)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]

N-[(5Z)-5-(8-Methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]

(Z)-N-(5-(8-methoxy-4,4,6-trimethyl-2-oxo-2,4-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-1-ylidene)-4-oxo-4,5-dihydrothiazol-2-yl)acetamide

1164526-58-2 [RN]

cid_2033526

N-[(2Z,5Z)-4-hydroxy-5-(8-methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-1,3-thiazol-2(5H)-ylidene]acetamide

N-[(2Z,5Z)-5-(8-methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

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

MLS000097330 [DBID]

SMR000075924 [DBID]

ZINC01114017 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.699
Molar Refractivity:	105.9±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1.05
ACD/LogD (pH 5.5):	1.22
ACD/BCF (pH 5.5):	4.94
ACD/KOC (pH 5.5):	109.19
ACD/LogD (pH 7.4):	1.19
ACD/BCF (pH 7.4):	4.65
ACD/KOC (pH 7.4):	102.75
Polar Surface Area:	113 Å²
Polarizability:	42.0±0.5 10^-24cm³
Surface Tension:	54.0±7.0 dyne/cm
Molar Volume:	274.4±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-014  (Modified Grain method)
    Subcooled liquid VP: 8.16E-012 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):  21.53
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9713.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -16.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4473
   Biowin2 (Non-Linear Model)     :   0.0828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9916  (months      )
   Biowin4 (Primary Survey Model) :   3.5220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1273
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5096
 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):  1.09E-009 Pa (8.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+003 
       Octanol/air (Koa) model:  1.61E+006 
   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 = 222.6790 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.950000 E-17 cm3/molecule-sec
      Half-Life =     0.165 Days (at 7E11 mol/cm3)
      Half-Life =      3.957 Hrs
   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    :  1.353E+004
      Log Koc:  4.131 

 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 = 1.255 (BCF = 18.01)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.048E+014  hours   (3.77E+013 days)
    Half-Life from Model Lake : 9.871E+015  hours   (4.113E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.56e-006       0.893        1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

Click to predict properties on the Chemicalize site

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N-[(5Z)-5-(8-Methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]acetamide

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