ChemSpider 2D Image | 4-Amino-N-hydroxy-5-pyrimidinecarboximidamide | C5H7N5O

4-Amino-N-hydroxy-5-pyrimidinecarboximidamide

  • Molecular FormulaC5H7N5O
  • Average mass153.142 Da
  • Monoisotopic mass153.065063 Da
  • ChemSpider ID2021949

More details:

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

4-Amino-N-hydroxy-5-pyrimidincarboximidamid [German] [ACD/IUPAC Name]
4-Amino-N-hydroxy-5-pyrimidinecarboximidamide [ACD/IUPAC Name]
4-Amino-N-hydroxy-5-pyrimidinecarboximidamide [French] [ACD/IUPAC Name]
4-amino-N'-hydroxypyrimidine-5-carboximidamide
5-Pyrimidinecarboximidamide, 4-amino-N-hydroxy- [ACD/Index Name]
82302-18-9 [RN]
(E)-4-AMINO-N`-HYDROXYPYRIMIDINE-5-CARBOXIMIDAMIDE
(Z)-4-AMINO-N`-HYDROXYPYRIMIDINE-5-CARBOXIMIDAMIDE
4-amino-N-hydroxypyrimidine-5-carboximidamide
5-Pyrimidinecarboximidamide, 4-amino-N-hydroxy- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_007715 [DBID]
ZINC04363312 [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: 460.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.5±31.5 °C
Index of Refraction: 1.762
Molar Refractivity: 36.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.96
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.09
Polar Surface Area: 110 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 85.5±7.0 dyne/cm
Molar Volume: 89.4±7.0 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) =  -2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-007  (Modified Grain method)
    Subcooled liquid VP: 5.98E-006 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: -2.51 (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:
       Aliphatic Amines
       Aromatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.51  (KowWin est)
  Log Kaw used:  -15.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4409
   Biowin2 (Non-Linear Model)     :   0.2548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1153
   Biowin6 (MITI Non-Linear Model):   0.0531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  0.000797 Pa (5.98E-006 mm Hg)
  Log Koa (Koawin est  ): 13.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8302 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.53
      Log Koc:  1.551 

 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: -2.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+014  hours   (4.288E+012 days)
    Half-Life from Model Lake : 1.123E+015  hours   (4.678E+013 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       1.14e-010       11.8         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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