ChemSpider 2D Image | 2-amino-5,6,7,8-tetrahydropteridin-4-ol | C6H9N5O

2-amino-5,6,7,8-tetrahydropteridin-4-ol

  • Molecular FormulaC6H9N5O
  • Average mass167.169 Da
  • Monoisotopic mass167.080704 Da
  • ChemSpider ID108934

More details:






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

2-Amino-5,6,7,8-tetrahydro-4(1H)-pteridinon [German] [ACD/IUPAC Name]
2-Amino-5,6,7,8-tetrahydro-4(1H)-pteridinone [ACD/IUPAC Name]
2-Amino-5,6,7,8-tétrahydro-4(1H)-ptéridinone [French] [ACD/IUPAC Name]
2-amino-5,6,7,8-tetrahydropteridin-4-ol
4(1H)-Pteridinone, 2-amino-5,6,7,8-tetrahydro- [ACD/Index Name]
1008-35-1 [RN]
20187-60-4 [RN]
2-Amino-5,6,7,8-tetrahydro-3H-pteridin-4-one
98509-14-9 [RN]
tetrahydropterin

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

Density: 2.0±0.1 g/cm3
Boiling Point: 355.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.1±30.7 °C
Index of Refraction: 1.918
Molar Refractivity: 40.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -3.31
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 99.4±7.0 dyne/cm
Molar Volume: 85.0±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) =  -2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.34E-007 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: -2.47 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.288E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9756
   Biowin2 (Non-Linear Model)     :   0.9456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3208
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9506
 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):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.6841 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  664.6
      Log Koc:  2.823 

 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: -2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.309E+011  hours   (1.379E+010 days)
    Half-Life from Model Lake :  3.61E+012  hours   (1.504E+011 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       1.66e-007       1.06         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement