(5Z)-1-Butyl-5-({[(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

Molecular FormulaC₂₂H₂₈N₄O₆
Average mass444.481 Da
Monoisotopic mass444.200897 Da
ChemSpider ID4832816

- Double-bond stereo

More details:

Names and Synonyms

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

(5Z)-1-Butyl-5-({[(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)methyl]amino}methylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]

(5Z)-1-Butyl-5-({[(4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)méthyl]amino}méthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

(5Z)-1-Butyl-5-({[(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-butyl-5-[[[(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)methyl]amino]methylene]-, (5Z)- [ACD/Index Name]

(5Z)-1-butyl-5-[[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methylamino]methylidene]-1,3-diazinane-2,4,6-trione

858747-54-3 [RN]

AC1O1ROI

MolPort-002-517-127

STOCK1N-35916

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:	1.3±0.0 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.604
Molar Refractivity:	116.4±0.0 cm³
#H bond acceptors:	10
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	2.93
ACD/LogD (pH 5.5):	1.31
ACD/BCF (pH 5.5):	2.38
ACD/KOC (pH 5.5):	22.41
ACD/LogD (pH 7.4):	2.33
ACD/BCF (pH 7.4):	25.06
ACD/KOC (pH 7.4):	235.53
Polar Surface Area:	109 Å²
Polarizability:	46.1±0.0 10^-24cm³
Surface Tension:	54.0±0.0 dyne/cm
Molar Volume:	338.2±0.0 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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-018  (Modified Grain method)
    Subcooled liquid VP: 8.32E-015 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):  93.35
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -23.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0357  (months      )
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4776
 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):  1.11E-012 Pa (8.32E-015 mm Hg)
  Log Koa (Koawin est  ): 24.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+006 
       Octanol/air (Koa) model:  1.02E+012 
   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 = 393.8172 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.555 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.843E+004
      Log Koc:  4.266 

 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 = 0.416 (BCF = 2.607)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.436E+021  hours   (3.098E+020 days)
    Half-Life from Model Lake : 8.112E+022  hours   (3.38E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.52e-010       0.649        1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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(5Z)-1-Butyl-5-({[(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

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