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Search term: 18620-73-0 (Found by approved synonym)
ChemSpider 2D Image | 5-Nitro-2,4-pyrimidinediamine | C4H5N5O2

5-Nitro-2,4-pyrimidinediamine

  • Molecular FormulaC4H5N5O2
  • Average mass155.115 Da
  • Monoisotopic mass155.044327 Da
  • ChemSpider ID242195

More details:

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

18620-73-0 [RN]
2,4-Pyrimidinediamine, 5-nitro- [ACD/Index Name]
5-Nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-Nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-nitropyrimidine-2,4-diamine
(2R,3R,4S,5R)-2-(2,6-diamino-9H-purin-9-yl)-5-(hydroxymethyl)-4-methoxy-tetrahydrofuran-3-ol
[18620-73-0] [RN]
2,4-DIAMINO-5-NITROPYRIMIDINE
5-Nitro-pyrimidine-2,4-diamine
More...

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

CCRIS 4693 [DBID]
NSC122004 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 509.0±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.6±30.9 °C
Index of Refraction: 1.746
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 43.65
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 44.00
Polar Surface Area: 124 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 115.8±3.0 dyne/cm
Molar Volume: 92.3±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) =  -3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-012  (Modified Grain method)
    Subcooled liquid VP: 2.24E-010 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):  1e+006
       log Kow used: -3.42 (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:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.827E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.42  (KowWin est)
  Log Kaw used:  -19.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2057
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0688
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2527
 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):  2.99E-008 Pa (2.24E-010 mm Hg)
  Log Koa (Koawin est  ): 15.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1320 E-12 cm3/molecule-sec
      Half-Life =    81.039 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.64
      Log Koc:  1.598 

 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: -3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.188E+017  hours   (2.162E+016 days)
    Half-Life from Model Lake :  5.66E+018  hours   (2.358E+017 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       1.09e-010       1.94e+003    1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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