4-(1,3-Dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-dimethoxy-1',3'-dimethyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

Molecular FormulaC₂₃H₂₆N₄O₈
Average mass486.474 Da
Monoisotopic mass486.175049 Da
ChemSpider ID2936896

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Names and Synonyms

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

4-(1,3-Dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-dimethoxy-1',3'-dimethyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trion [German] [ACD/IUPAC Name]

4-(1,3-Dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-dimethoxy-1',3'-dimethyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione [ACD/IUPAC Name]

4-(1,3-Diméthyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-diméthoxy-1',3'-diméthyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione [French] [ACD/IUPAC Name]

Spiro[naphthalene-2(1H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione, 4-(hexahydro-1,3-dimethyl-2,4,6-trioxo-5-pyrimidinyl)-3,4-dihydro-6,7-dimethoxy-1',3'-dimethyl- [ACD/Index Name]

(1'R)-1'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-6',7'-dimethoxy-1,3-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydro-1H-naphthalene]-2,4,6-trione

1'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-6',7'-dimethoxy-1,3-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydro-1H-naphthalene]-2,4,6-trione

895907-76-3 [RN]

AC1MVBRL

AGN-PC-0K94H0

MolPort-002-515-956

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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:	1.5±0.1 g/cm³
Boiling Point:	619.8±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	91.9±3.0 kJ/mol
Flash Point:	328.6±34.3 °C
Index of Refraction:	1.640
Molar Refractivity:	119.0±0.4 cm³
#H bond acceptors:	12
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	1

ACD/LogP:	-1.46
ACD/LogD (pH 5.5):	-0.77
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	3.28
ACD/LogD (pH 7.4):	-2.14
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	134 Å²
Polarizability:	47.2±0.5 10^-24cm³
Surface Tension:	71.4±5.0 dyne/cm
Molar Volume:	330.3±5.0 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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  847.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-021  (Modified Grain method)
    Subcooled liquid VP: 1.61E-017 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):  315.8
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.365E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -28.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7052
   Biowin2 (Non-Linear Model)     :   0.5071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6460  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2915
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0941
 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):  2.15E-015 Pa (1.61E-017 mm Hg)
  Log Koa (Koawin est  ): 28.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+009 
       Octanol/air (Koa) model:  2.3E+016 
   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 =  82.2822 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.248E+004
      Log Koc:  4.096 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+027  hours   (6.235E+025 days)
    Half-Life from Model Lake : 1.632E+028  hours   (6.802E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.32e-012       3.12         1000       
   Water     51.5            4.32e+003    1000       
   Soil      48.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

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4-(1,3-Dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-dimethoxy-1',3'-dimethyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

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