ChemSpider 2D Image | 2-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-methyl-1-propanol | C8H13N5O3

2-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-methyl-1-propanol

  • Molecular FormulaC8H13N5O3
  • Average mass227.221 Da
  • Monoisotopic mass227.101837 Da
  • ChemSpider ID4253582

More details:

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

1-Propanol, 2-[(6-amino-5-nitro-4-pyrimidinyl)amino]-2-methyl- [ACD/Index Name]
2-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-methyl-1-propanol [ACD/IUPAC Name]
2-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-((6-amino-5-nitropyrimidin-4-yl)amino)-2-methylpropan-1-ol
2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-2-methyl-propan-1-ol
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-1-ol
450344-74-8 [RN]
MFCD04453024

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

ZINC03912498 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 497.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 254.6±28.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 58.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.78
    ACD/KOC (pH 5.5): 136.83
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.79
    ACD/KOC (pH 7.4): 137.08
    Polar Surface Area: 130 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 79.2±3.0 dyne/cm
    Molar Volume: 156.5±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):  395.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  8.529e+004
       log Kow used: -0.51 (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 :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1584
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2054  (months      )
   Biowin4 (Primary Survey Model) :   3.1708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1796
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3637
 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):  3.32E-005 Pa (2.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0904 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5494 E-12 cm3/molecule-sec
      Half-Life =     2.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.822 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.841E+012  hours   (2.851E+011 days)
    Half-Life from Model Lake : 7.463E+013  hours   (3.11E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.64e-009       56.4         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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