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Search term: 175202-10-5 (Found by approved synonym)
ChemSpider 2D Image | 5-(tert-Butylsulfonyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine | C12H20N4O2S

5-(tert-Butylsulfonyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine

  • Molecular FormulaC12H20N4O2S
  • Average mass284.378 Da
  • Monoisotopic mass284.130707 Da
  • ChemSpider ID2058912

More details:

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175202-10-5 [RN]
4-Pyrimidinamine, 5-[(1,1-dimethylethyl)sulfonyl]-2-(1-pyrrolidinyl)- [ACD/Index Name]
5-(2-METHYLPROPANE-2-SULFONYL)-2-(PYRROLIDIN-1-YL)PYRIMIDIN-4-AMINE
5-(tert-Butylsulfonyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
5-(TERT-BUTYLSULFONYL)-2-TETRAHYDRO-1H-PYRROL-1-YLPYRIMIDIN-4-AMINE
5-[(1,1-Dimethylethyl)sulfonyl]-2-(1-pyrrolidinyl)-4-pyrimidinamine
5-[(2-Methyl-2-propanyl)sulfonyl]-2-(1-pyrrolidinyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-[(2-Methyl-2-propanyl)sulfonyl]-2-(1-pyrrolidinyl)-4-pyrimidinamine [ACD/IUPAC Name]
5-[(2-Méthyl-2-propanyl)sulfonyl]-2-(1-pyrrolidinyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
[175202-10-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004433 [DBID]
ZINC00124919 [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: 526.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.2±32.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 73.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.29
    ACD/KOC (pH 5.5): 643.50
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.94
    ACD/KOC (pH 7.4): 682.51
    Polar Surface Area: 98 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 224.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-008  (Modified Grain method)
    Subcooled liquid VP: 2.11E-006 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):  81.03
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.549E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -8.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0108
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9689  (months      )
   Biowin4 (Primary Survey Model) :   2.8876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2204
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6650
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 11.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.9 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1181 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.3
      Log Koc:  2.282 

 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 = 1.348 (BCF = 22.26)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.03E+007  hours   (1.679E+006 days)
    Half-Life from Model Lake : 4.396E+008  hours   (1.832E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000202        15.9         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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