ChemSpider 2D Image | 2-(methylamino)-ethylglycine-carbonylmethylene-cytosine | C11H17N5O4

2-(methylamino)-ethylglycine-carbonylmethylene-cytosine

  • Molecular FormulaC11H17N5O4
  • Average mass283.284 Da
  • Monoisotopic mass283.128052 Da
  • ChemSpider ID3818376

More details:

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

2-(methylamino)-ethylglycine-carbonylmethylene-cytosine
Glycine, N-[2-(4-amino-2-oxo-1(2H)-pyrimidinyl)acetyl]-N-[2-(methylamino)ethyl]- [ACD/Index Name]
N-[(4-Amino-2-oxo-1(2H)-pyrimidinyl)acetyl]-N-[2-(methylamino)ethyl]glycin [German] [ACD/IUPAC Name]
N-[(4-Amino-2-oxo-1(2H)-pyrimidinyl)acetyl]-N-[2-(methylamino)ethyl]glycine [ACD/IUPAC Name]
N-[2-(4-Amino-2-oxo-1(2H)-pyrimidinyl)acétyl]-N-[2-(méthylamino)éthyl]glycine [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 285.4±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 69.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -2.15
ACD/LogD (pH 5.5): -4.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 197.3±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) =  -2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-012  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  1.561e+005
       log Kow used: -2.71 (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 :   6.86E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.71  (KowWin est)
  Log Kaw used:  -20.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0493
   Biowin2 (Non-Linear Model)     :   0.9686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9080  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4209
   Biowin6 (MITI Non-Linear Model):   0.1070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5096
 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):  9.64E-007 Pa (7.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  1.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.7631 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.5
      Log Koc:  2.208 

 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: -2.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+019  hours   (5.985E+017 days)
    Half-Life from Model Lake : 1.567E+020  hours   (6.53E+018 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       4.83e-013       1.62         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


Advertisement