ChemSpider 2D Image | 2-Amino-7-[(Z)-(2-amino-4,6-dioxo-4,5,6,8-tetrahydro-7(1H)-pteridinylidene)methyl]-1,5-dihydro-4,6-pteridinedione | C13H10N10O4

2-Amino-7-[(Z)-(2-amino-4,6-dioxo-4,5,6,8-tetrahydro-7(1H)-pteridinylidene)methyl]-1,5-dihydro-4,6-pteridinedione

  • Molecular FormulaC13H10N10O4
  • Average mass370.283 Da
  • Monoisotopic mass370.088654 Da
  • ChemSpider ID4947330

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Amino-7-[(Z)-(2-amino-4,6-dioxo-4,5,6,8-tetrahydro-7(1H)-pteridinyliden)methyl]-1,5-dihydro-4,6-pteridindion [German] [ACD/IUPAC Name]
2-Amino-7-[(Z)-(2-amino-4,6-dioxo-4,5,6,8-tetrahydro-7(1H)-pteridinylidene)methyl]-1,5-dihydro-4,6-pteridinedione [ACD/IUPAC Name]
2-Amino-7-[(Z)-(2-amino-4,6-dioxo-4,5,6,8-tétrahydro-7(1H)-ptéridinylidène)méthyl]-1,5-dihydro-4,6-ptéridinedione [French] [ACD/IUPAC Name]
4,6-Pteridinedione, 2-amino-7-[(2-amino-1,4,5,6-tetrahydro-4,6-dioxo-7-pteridinyl)methylene]-1,5,7,8-tetrahydro-, (7Z)- [ACD/Index Name]
4,6-Pteridinedione, 2-amino-7-((2-amino-1,4,5,6-tetrahydro-4,6-dioxo-7-pteridinyl)methylene)-1,5,7,8-tetrahydro-
6538-79-0 [RN]
Pterorhodin

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

Density: 2.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.219
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: -6.84
ACD/LogD (pH 5.5): -6.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 166.6±7.0 dyne/cm
Molar Volume: 148.1±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) =  -5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  876.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-022  (Modified Grain method)
    Subcooled liquid VP: 2.48E-018 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: -5.90 (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
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.358E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.90  (KowWin est)
  Log Kaw used:  -27.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1454
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7676  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0967
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1959
 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):  3.31E-016 Pa (2.48E-018 mm Hg)
  Log Koa (Koawin est  ): 21.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+009 
       Octanol/air (Koa) model:  9.93E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.8810 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.814 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.525000 E-17 cm3/molecule-sec
      Half-Life =     2.183 Days (at 7E11 mol/cm3)
      Half-Life =     52.389 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.262E+004
      Log Koc:  4.355 

 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: -5.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+026  hours   (6.169E+024 days)
    Half-Life from Model Lake : 1.615E+027  hours   (6.729E+025 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       1.22e-010       0.911        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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