ChemSpider 2D Image | 9-(4-hydroxy-2-buten-1-yl)guanine | C9H11N5O2

9-(4-hydroxy-2-buten-1-yl)guanine

  • Molecular FormulaC9H11N5O2
  • Average mass221.216 Da
  • Monoisotopic mass221.091278 Da
  • ChemSpider ID4940845

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Amino-9-[(2E)-4-hydroxy-2-buten-1-yl]-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-[(2E)-4-hydroxy-2-buten-1-yl]-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-[(2E)-4-hydroxy-2-butén-1-yl]-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-9-[(2E)-4-hydroxy-2-buten-1-yl]- [ACD/Index Name]
9-(4-hydroxy-2-buten-1-yl)guanine
(E)-2-Amino-9-(4-hydroxybut-2-en-1-yl)-1H-purin-6(9H)-one
104715-61-9 [RN]
124253-17-4 [RN]
2-Amino-9-(4-hydroxy-but-2-enyl)-1,9-dihydro-purin-6-one
2-amino-9-[(2E)-4-hydroxybut-2-en-1-yl]-9H-purin-6-ol
More...

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

AIDS001062 [DBID]
AIDS-001062 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 582.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 306.3±32.9 °C
Index of Refraction: 1.749
Molar Refractivity: 55.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.65
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.79
Polar Surface Area: 106 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 76.2±7.0 dyne/cm
Molar Volume: 136.8±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) =  -1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-014  (Modified Grain method)
    Subcooled liquid VP: 6.26E-012 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):  5.619e+005
       log Kow used: -1.43 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (KowWin est)
  Log Kaw used:  -17.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5672
   Biowin2 (Non-Linear Model)     :   0.2846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1769
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5005
 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):  8.35E-010 Pa (6.26E-012 mm Hg)
  Log Koa (Koawin est  ): 16.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+003 
       Octanol/air (Koa) model:  5.3E+003 
   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 = 135.5083 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 143.1084 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.947 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  16.53
      Log Koc:  1.218 

 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: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+016  hours   (8.619E+014 days)
    Half-Life from Model Lake : 2.256E+017  hours   (9.402E+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       1.31e-007       0.999        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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