ChemSpider 2D Image | 5-Nitro-6-(1-pyrrolidinyl)-N~2~-(tetrahydro-2-furanylmethyl)-2,4-pyrimidinediamine | C13H20N6O3

5-Nitro-6-(1-pyrrolidinyl)-N2-(tetrahydro-2-furanylmethyl)-2,4-pyrimidinediamine

  • Molecular FormulaC13H20N6O3
  • Average mass308.336 Da
  • Monoisotopic mass308.159698 Da
  • ChemSpider ID2928988

More details:

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

2,4-Pyrimidinediamine, 5-nitro-6-(1-pyrrolidinyl)-N2-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
5-Nitro-6-(1-pyrrolidinyl)-N2-(tetrahydro-2-furanylmethyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Nitro-6-(1-pyrrolidinyl)-N2-(tetrahydro-2-furanylmethyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-Nitro-6-(1-pyrrolidinyl)-N2-(tétrahydro-2-furanylméthyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-nitro-6-(pyrrolidin-1-yl)-N2-(tetrahydrofuran-2-ylmethyl)pyrimidine-2,4-diamine
(4-amino-5-nitro-6-pyrrolidinylpyrimidin-2-yl)(oxolan-2-ylmethyl)amine
579443-81-5 [RN]
5-nitro-2-N-(oxolan-2-ylmethyl)-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
5-nitro-6-pyrrolidin-1-yl-N2-(tetrahydrofuran-2-ylmethyl)pyrimidine-2,4-diamine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 586.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.2±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.38
    ACD/KOC (pH 5.5): 209.97
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.54
    ACD/KOC (pH 7.4): 212.74
    Polar Surface Area: 122 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 77.7±3.0 dyne/cm
    Molar Volume: 219.8±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  205.9
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  521.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7244
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8148  (months      )
   Biowin4 (Primary Survey Model) :   2.7800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5916
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0404
 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):  3.37E-005 Pa (2.53E-007 mm Hg)
  Log Koa (Koawin est  ): 13.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0889 
       Octanol/air (Koa) model:  6.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5893 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.1
      Log Koc:  2.274 

 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 = 0.857 (BCF = 7.192)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+010  hours   (4.241E+008 days)
    Half-Life from Model Lake :  1.11E+011  hours   (4.627E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       3.99e-006       1.05         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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