ChemSpider 2D Image | 9-Carboxymethoxymethylguanine | C8H9N5O4

9-Carboxymethoxymethylguanine

  • Molecular FormulaC8H9N5O4
  • Average mass239.188 Da
  • Monoisotopic mass239.065460 Da
  • ChemSpider ID117782

More details:






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

[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]acetic acid [ACD/IUPAC Name]
[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]essigsäure [German] [ACD/IUPAC Name]
80685-22-9 [RN]
9-Carboxymethoxymethylguanine [Wiki]
Acetic acid, 2-[(2-amino-3,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]- [ACD/Index Name]
Acide [(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)méthoxy]acétique [French] [ACD/IUPAC Name]
CMMG
N28227W35C
[(6-hydroxy-2-imino-3H-purin-9-yl)methoxy]acetic acid
2-((2-Amino-6-oxo-1H-purin-9(6H)-yl)methoxy)acetic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 696.5±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 375.0±33.7 °C
Index of Refraction: 1.802
Molar Refractivity: 53.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 96.7±7.0 dyne/cm
Molar Volume: 124.5±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) =  -4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-011  (Modified Grain method)
    Subcooled liquid VP: 5.63E-009 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: -4.04 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.04  (KowWin est)
  Log Kaw used:  -17.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3590
   Biowin2 (Non-Linear Model)     :   0.0402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8785  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2945
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8570
 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):  7.51E-007 Pa (5.63E-009 mm Hg)
  Log Koa (Koawin est  ): 12.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1466 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.042E+015  hours   (1.684E+014 days)
    Half-Life from Model Lake :  4.41E+016  hours   (1.837E+015 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       1.24e-009       1.49         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form