ChemSpider 2D Image | 5-(TERT-BUTYLSULFONYL)-2-MORPHOLINOPYRIMIDIN-4-AMINE | C12H20N4O3S

5-(TERT-BUTYLSULFONYL)-2-MORPHOLINOPYRIMIDIN-4-AMINE

  • Molecular FormulaC12H20N4O3S
  • Average mass300.377 Da
  • Monoisotopic mass300.125610 Da
  • ChemSpider ID2058914

More details:

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

175202-11-6 [RN]
4-pyrimidinamine, 5-[(1,1-dimethylethyl)sulfonyl]-2-(4-morpholinyl)- [ACD/Index Name]
5-(2-METHYLPROPANE-2-SULFONYL)-2-(MORPHOLIN-4-YL)PYRIMIDIN-4-AMINE
5-(tert-Butylsulfonyl)-2-(morpholin-4-yl)pyrimidin-4-amine
5-(TERT-BUTYLSULFONYL)-2-MORPHOLINOPYRIMIDIN-4-AMINE
5-[(2-Methyl-2-propanyl)sulfonyl]-2-(4-morpholinyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-[(2-Methyl-2-propanyl)sulfonyl]-2-(4-morpholinyl)-4-pyrimidinamine [ACD/IUPAC Name]
5-[(2-Méthyl-2-propanyl)sulfonyl]-2-(4-morpholinyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
[175202-11-6] [RN]
4-Amino-5-(tert-butylsulfonyl)-2-morpholinopyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004477 [DBID]
ZINC00124927 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 557.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.7±32.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 10.66
    ACD/KOC (pH 5.5): 172.20
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.82
    ACD/KOC (pH 7.4): 239.35
    Polar Surface Area: 107 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 232.8±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  774.6
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7164e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.440E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -11.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3658
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9248  (months      )
   Biowin4 (Primary Survey Model) :   2.8548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2666
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9223
 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):  0.000115 Pa (8.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4528 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.19
      Log Koc:  1.283 

 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 = 0.380 (BCF = 2.399)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.698E+009  hours   (1.957E+008 days)
    Half-Life from Model Lake : 5.125E+010  hours   (2.135E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.68e-006       3.4          1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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