ChemSpider 2D Image | N4-(1,1-dioxo-3-thiolanyl)-5-nitropyrimidine-4,6-diamine | C8H11N5O4S

N4-(1,1-dioxo-3-thiolanyl)-5-nitropyrimidine-4,6-diamine

  • Molecular FormulaC8H11N5O4S
  • Average mass273.269 Da
  • Monoisotopic mass273.053162 Da
  • ChemSpider ID2635523

More details:

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

4,6-Pyrimidinediamine, 5-nitro-N4-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
N4-(1,1-dioxo-3-thiolanyl)-5-nitropyrimidine-4,6-diamine
(6-amino-5-nitro-pyrimidin-4-yl)-(1,1-diketothiolan-3-yl)amine
3-((6-amino-5-nitropyrimidin-4-yl)amino)tetrahydrothiophene 1,1-dioxide
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-1
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-1λ6-thiolane-1,1-dione
304692-62-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDCCGMLS-0065461.P001 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 670.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.2±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 60.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.05
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.09
    Polar Surface Area: 152 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 90.4±3.0 dyne/cm
    Molar Volume: 160.8±3.0 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) =  -1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  3.659e+005
       log Kow used: -1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.925E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -14.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1551
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1558  (months      )
   Biowin4 (Primary Survey Model) :   3.1283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5240
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3496
 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):  6.95E-005 Pa (5.21E-007 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0432 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8974 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.03
      Log Koc:  1.591 

 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: -1.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.727E+012  hours   (4.053E+011 days)
    Half-Life from Model Lake : 1.061E+014  hours   (4.421E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.64e-009       8.59         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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