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Search term: XHIMXDLDGFQIRM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-Isopropyl-7-(methylsulfanyl)-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione | C10H11N3O3S

1-Isopropyl-7-(methylsulfanyl)-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID15180172

More details:

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

1-(1-Methylethyl)-7-(methylthio)-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione
1-Isopropyl-7-(methylsulfanyl)-2H-pyrimido[4,5-d][1,3]oxazin-2,4(1H)-dion [German] [ACD/IUPAC Name]
1-Isopropyl-7-(methylsulfanyl)-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione [ACD/IUPAC Name]
1-Isopropyl-7-(méthylsulfanyl)-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione [French] [ACD/IUPAC Name]
2H-Pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione, 1-(1-methylethyl)-7-(methylthio)- [ACD/Index Name]
7-(methylsulfanyl)-1-(propan-2-yl)-1H,2H,4H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
76360-89-9 [RN]
[76360-89-9] [RN]
1-ISOPROPYL-7-(METHYLSULFANYL)PYRIMIDO[4,5-D][1,3]OXAZINE-2,4-DIONE
1-isopropyl-7-(methylthio)-1H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 415.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.3±26.5 °C
Index of Refraction: 1.620
Molar Refractivity: 61.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.12
ACD/KOC (pH 5.5): 111.99
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 111.99
Polar Surface Area: 98 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 176.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-006  (Modified Grain method)
    Subcooled liquid VP: 4.54E-005 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):  31.89
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4988.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.553E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -8.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6270
   Biowin2 (Non-Linear Model)     :   0.3571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0826
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3361
 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):  0.00605 Pa (4.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000496 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9765 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.872 (BCF = 74.4)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+007  hours   (4.387E+005 days)
    Half-Life from Model Lake : 1.149E+008  hours   (4.786E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.000675        16.1         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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