ChemSpider 2D Image | (3E)-4-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)-2-hydroxy-3-buten-1-yl dihydrogen phosphate | C10H12N5O6P

(3E)-4-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)-2-hydroxy-3-buten-1-yl dihydrogen phosphate

  • Molecular FormulaC10H12N5O6P
  • Average mass329.206 Da
  • Monoisotopic mass329.052521 Da
  • ChemSpider ID4943809
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)-2-hydroxy-3-buten-1-yl dihydrogen phosphate [ACD/IUPAC Name]
(3E)-4-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)-2-hydroxy-3-buten-1-yldihydrogenphosphat [German] [ACD/IUPAC Name]
4(1H)-Pteridinone, 2-amino-6-[(1E)-3-hydroxy-4-(phosphonooxy)-1-buten-1-yl]- [ACD/Index Name]
Dihydrogénophosphate de (3E)-4-(2-amino-4-oxo-1,4-dihydro-6-ptéridinyl)-2-hydroxy-3-butén-1-yle [French] [ACD/IUPAC Name]
136338-57-3 [RN]
2-Ahhpbp
2-Amino-4-hydroxy-6-(3-hydroxy-4-phosphonoxy-1-butenyl)pteridine
4(1H)-Pteridinone, 2-amino-6-(3-hydroxy-4-(phosphonooxy)-1-butenyl)-

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

Density: 2.0±0.1 g/cm3
Boiling Point: 781.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 426.2±35.7 °C
Index of Refraction: 1.791
Molar Refractivity: 70.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -3.29
ACD/LogD (pH 5.5): -6.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 110.5±7.0 dyne/cm
Molar Volume: 165.6±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) =  -3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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: -3.17 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.923E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.17  (KowWin est)
  Log Kaw used:  -29.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5158
   Biowin2 (Non-Linear Model)     :   0.0791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2445
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3087
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 26.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.55E+014 
   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 = 109.8718 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 117.4718 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.168 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  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: -3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.055E+028  hours   (1.689E+027 days)
    Half-Life from Model Lake : 4.423E+029  hours   (1.843E+028 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       3.63e-021       1.48         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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