Found 72 results

Search term: DATA_SOURCE in ('Barcelona Fine Chemicals')
ChemSpider 2D Image | 5-Methoxy-2-pyrimidinamine | C5H7N3O

5-Methoxy-2-pyrimidinamine

  • Molecular FormulaC5H7N3O
  • Average mass125.129 Da
  • Monoisotopic mass125.058914 Da
  • ChemSpider ID1723533

More details:

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

13418-77-4 [RN]
2-Pyrimidinamine, 5-methoxy- [ACD/Index Name]
5-Methoxy-2-pyrimidinamin [German] [ACD/IUPAC Name]
5-Methoxy-2-pyrimidinamine [ACD/IUPAC Name]
5-Méthoxy-2-pyrimidinamine [French] [ACD/IUPAC Name]
5-Methoxypyrimidin-2-amine
[13418-77-4] [RN]
2-Amino-5-methoxypyrimidine
2-Amino-5-methoxy-pyrimidine
2-Amino-5-Methoxypyrimidine (en)
More...

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

CCRIS 4693 [DBID]
Enamine_000447 [DBID]
ZINC03123156 [DBID]
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H66799
      26-36/37-60 Alfa Aesar H66799
      H302-H315-H319-H335 Alfa Aesar H66799
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H66799
      Warning Alfa Aesar H66799

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

Density: 1.2±0.1 g/cm3
Boiling Point: 313.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 143.2±25.7 °C
Index of Refraction: 1.567
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.66
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.98
Polar Surface Area: 61 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 102.2±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0193  (Modified Grain method)
    Subcooled liquid VP: 0.0414 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):  1.037e+005
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6142e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.064E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -5.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5861
   Biowin2 (Non-Linear Model)     :   0.8282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3943
   Biowin6 (MITI Non-Linear Model):   0.3250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4659
 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):  5.52 Pa (0.0414 mm Hg)
  Log Koa (Koawin est  ): 5.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-007 
       Octanol/air (Koa) model:  2.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-005 
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  2.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9853 E-12 cm3/molecule-sec
      Half-Life =     2.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.455
      Log Koc:  0.538 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3033  hours   (126.4 days)
    Half-Life from Model Lake : 3.318E+004  hours   (1383 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             51.5         1000       
   Water     50.2            900          1000       
   Soil      48.2            1.8e+003     1000       
   Sediment  0.0972          8.1e+003     0          
     Persistence Time: 702 hr

Click to predict properties on the Chemicalize site


Advertisement