ChemSpider 2D Image | 2-[(3-Aminopropyl)amino]-6-[(1R,2S)-1,2-dihydroxypropyl]-4(1H)-pteridinone | C12H18N6O3

2-[(3-Aminopropyl)amino]-6-[(1R,2S)-1,2-dihydroxypropyl]-4(1H)-pteridinone

  • Molecular FormulaC12H18N6O3
  • Average mass294.310 Da
  • Monoisotopic mass294.144043 Da
  • ChemSpider ID117040

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(3-Aminopropyl)amino]-6-[(1R,2S)-1,2-dihydroxypropyl]-4(1H)-pteridinon [German] [ACD/IUPAC Name]
2-[(3-Aminopropyl)amino]-6-[(1R,2S)-1,2-dihydroxypropyl]-4(1H)-pteridinone [ACD/IUPAC Name]
2-[(3-Aminopropyl)amino]-6-[(1R,2S)-1,2-dihydroxypropyl]-4(1H)-ptéridinone [French] [ACD/IUPAC Name]
4(1H)-Pteridinone, 2-[(3-aminopropyl)amino]-6-[(1R,2S)-1,2-dihydroxypropyl]- [ACD/Index Name]
91021-69-1 [RN]
143460-23-5 [RN]
2-(3-aminopropylamino)-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one
2-[(3-AMINOPROPYL)AMINO]-6-[(1R,2S)-1,2-DIHYDROXYPROPYL]-1H-PTERIDIN-4-ONE
4(1H)-Pteridinone, 2-((3-aminopropyl)amino)-6-(1,2-dihydroxypropyl)-, (R-(R*,S*))-
N(2)-(3-Aminopropyl)biopterin
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 594.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.3±32.9 °C
Index of Refraction: 1.735
Molar Refractivity: 72.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -4.01
ACD/LogD (pH 5.5): -5.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 71.4±7.0 dyne/cm
Molar Volume: 180.1±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) =  -3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-016  (Modified Grain method)
    Subcooled liquid VP: 1.09E-013 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: -3.05 (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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.05  (KowWin est)
  Log Kaw used:  -24.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8450
   Biowin2 (Non-Linear Model)     :   0.5666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1309
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7713
 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):  1.45E-011 Pa (1.09E-013 mm Hg)
  Log Koa (Koawin est  ): 21.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+005 
       Octanol/air (Koa) model:  2.54E+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 = 124.3086 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.76E+022  hours   (1.983E+021 days)
    Half-Life from Model Lake : 5.193E+023  hours   (2.164E+022 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       6.93e-012       2.06         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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