ChemSpider 2D Image | (2S)-2-Ammonio-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoate | C14H20N6O2

(2S)-2-Ammonio-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoate

  • Molecular FormulaC14H20N6O2
  • Average mass304.348 Da
  • Monoisotopic mass304.164764 Da
  • ChemSpider ID388663

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Ammonio-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-4-{6-[(3-méthyl-2-butén-1-yl)amino]-3H-purin-3-yl}butanoate [French] [ACD/IUPAC Name]
3H-Purine-3-butanoic acid, α-amino-6-[(3-methyl-2-buten-1-yl)amino]-, (αS)- [ACD/Index Name]
(2S)-2-amino-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoic acid
(2S)-2-azaniumyl-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoate
(S)-2-Amino-4-(6-((3-methylbut-2-en-1-yl)amino)-3H-purin-3-yl)butanoic acid
3-(3-amino-3-carboxypropyl)-N6-(δ2)-isopentenyladenine
3-(3-Amino-3-carboxypropyl)-N6-(δ2-isopentenyl)-adenine
3H-PURINE-3-BUTANOICACID, A-AMINO-6-[(3-METHYL-2-BUTEN-1-YL)AMINO]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01804 [DBID]
CHEBI:15955 [DBID]

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

Density:
Boiling Point: 497.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.8±6.0 kJ/mol
Flash Point: 254.6±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1.682e+004
       log Kow used: -2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60535 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 :   8.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.548E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.61  (KowWin est)
  Log Kaw used:  -14.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9830
   Biowin2 (Non-Linear Model)     :   0.8249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9401  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8808  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1839
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1358
 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):  2.49E-007 Pa (1.87E-009 mm Hg)
  Log Koa (Koawin est  ): 11.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  0.172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.1626 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.205 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5042
      Log Koc:  3.703 

 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: -2.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+013  hours   (4.978E+011 days)
    Half-Life from Model Lake : 1.303E+014  hours   (5.43E+012 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       2.37e-006       0.356        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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