ChemSpider 2D Image | 1-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-propanol | C7H11N5O3

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

  • Molecular FormulaC7H11N5O3
  • Average mass213.194 Da
  • Monoisotopic mass213.086182 Da
  • ChemSpider ID2680954

More details:

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

1-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-propanol [ACD/IUPAC Name]
1-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-[(6-Amino-5-nitro-4-pyrimidinyl)amino]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(6-amino-5-nitro-4-pyrimidinyl)amino]- [ACD/Index Name]
1-((6-amino-5-nitropyrimidin-4-yl)amino)propan-2-ol
1-(6-Amino-5-nitro-pyrimidin-4-ylamino)-propan-2-ol
1-[(6-amino-5-nitropyrimidin-4-yl)amino]propan-2-ol
85446-52-2 [RN]
MFCD04453022

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 509.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 261.8±30.1 °C
    Index of Refraction: 1.689
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.97
    ACD/KOC (pH 5.5): 56.50
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.97
    ACD/KOC (pH 7.4): 56.61
    Polar Surface Area: 130 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 87.7±3.0 dyne/cm
    Molar Volume: 140.4±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  2.47e+005
       log Kow used: -0.96 (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 :   9.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.487E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -14.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0322
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2566
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1157
 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):  6.85E-005 Pa (5.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  6.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3969 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.777E+012  hours   (3.657E+011 days)
    Half-Life from Model Lake : 9.575E+013  hours   (3.99E+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       4.03e-009       13.2         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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