ChemSpider 2D Image | 2-{[6-Amino-2-(sec-butylamino)-5-nitro-4-pyrimidinyl]amino}ethanol | C10H18N6O3

2-{[6-Amino-2-(sec-butylamino)-5-nitro-4-pyrimidinyl]amino}ethanol

  • Molecular FormulaC10H18N6O3
  • Average mass270.288 Da
  • Monoisotopic mass270.144043 Da
  • ChemSpider ID2678219

More details:

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

2-{[6-Amino-2-(sec-butylamino)-5-nitro-4-pyrimidinyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[6-Amino-2-(sec-butylamino)-5-nitro-4-pyrimidinyl]amino}ethanol [ACD/IUPAC Name]
2-{[6-Amino-2-(sec-butylamino)-5-nitro-4-pyrimidinyl]amino}éthanol [French] [ACD/IUPAC Name]
2-{[6-Amino-2-(sec-butylamino)-5-nitropyrimidin-4-yl]amino}ethanol
Ethanol, 2-[[6-amino-2-[(1-methylpropyl)amino]-5-nitro-4-pyrimidinyl]amino]- [ACD/Index Name]
2-((6-amino-2-(sec-butylamino)-5-nitropyrimidin-4-yl)amino)ethanol
2-({6-amino-2-[(butan-2-yl)amino]-5-nitropyrimidin-4-yl}amino)ethan-1-ol
2-({6-amino-2-[(methylpropyl)amino]-5-nitropyrimidin-4-yl}amino)ethan-1-ol
2-(6-Amino-2-sec-butylamino-5-nitro-pyrimidin-4-ylamino)-ethanol
2-[[6-amino-2-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]ethanol
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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: 550.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 286.9±32.9 °C
    Index of Refraction: 1.675
    Molar Refractivity: 72.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -0.40
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 51.00
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.73
    ACD/KOC (pH 7.4): 51.45
    Polar Surface Area: 142 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 75.2±3.0 dyne/cm
    Molar Volume: 192.8±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 8.54E-009 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):  6690
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9266.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.197E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -13.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2287
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1874  (months      )
   Biowin4 (Primary Survey Model) :   3.1537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4931
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3257
 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):  1.14E-006 Pa (8.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  41.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.5199 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.28
      Log Koc:  1.262 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.035E+012  hours   (8.479E+010 days)
    Half-Life from Model Lake :  2.22E+013  hours   (9.25E+011 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       7e-007          1.08         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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