ChemSpider 2D Image | 2-Amino-4-pyrimidinecarbaldehyde | C5H5N3O

2-Amino-4-pyrimidinecarbaldehyde

  • Molecular FormulaC5H5N3O
  • Average mass123.113 Da
  • Monoisotopic mass123.043259 Da
  • ChemSpider ID13611304

More details:

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

165807-06-7 [RN]
2-Amino-4-pyrimidincarbaldehyd [German] [ACD/IUPAC Name]
2-Amino-4-pyrimidinecarbaldehyde [ACD/IUPAC Name]
2-Amino-4-pyrimidinecarbaldéhyde [French] [ACD/IUPAC Name]
2-Amino-4-pyrimidinecarboxaldehyde
2-aminopyrimidine-4-carbaldehyde
4-Pyrimidinecarboxaldehyde, 2-amino- [ACD/Index Name]
[165807-06-7] [RN]
4-pyrimidinecarbaldehyde,2-amino-
4-Pyrimidinecarboxaldehyde, 2-amino- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 372.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.2±25.7 °C
Index of Refraction: 1.667
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.78
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.79
Polar Surface Area: 69 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 77.4±3.0 dyne/cm
Molar Volume: 89.8±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00353  (Modified Grain method)
    Subcooled liquid VP: 0.0109 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):  2.159e+005
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5156e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -6.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7398
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8145  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6160
   Biowin6 (MITI Non-Linear Model):   0.6746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4900
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 6.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  2.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  2.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3186 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.123E+004  hours   (2968 days)
    Half-Life from Model Lake : 7.772E+005  hours   (3.238E+004 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       0.186           11           1000       
   Water     40              360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0734          3.24e+003    0          
     Persistence Time: 532 hr

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