ChemSpider 2D Image | 4-Methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine | C8H11N3S

4-Methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

  • Molecular FormulaC8H11N3S
  • Average mass181.258 Da
  • Monoisotopic mass181.067368 Da
  • ChemSpider ID2008878

More details:

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

4-Methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amin [German] [ACD/IUPAC Name]
4-Methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine [ACD/IUPAC Name]
4-Méthyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine [French] [ACD/IUPAC Name]
5H-Thiopyrano[4,3-d]pyrimidin-2-amine, 7,8-dihydro-4-methyl- [ACD/Index Name]
685123-96-0 [RN]
4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine
7,8-Dihydro-4-methyl-5H-thiopyrano[4,3-d]pyrimidin-2-amine
MFCD04111202
MO8

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

ZINC00077255 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.8±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.28
ACD/KOC (pH 5.5): 193.31
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.08
ACD/KOC (pH 7.4): 207.00
Polar Surface Area: 77 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 140.7±3.0 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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000561 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):  2866
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4687.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.501E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -6.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5368
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0350
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0626
 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):  0.0748 Pa (0.000561 mm Hg)
  Log Koa (Koawin est  ): 7.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-005 
       Octanol/air (Koa) model:  8.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.000657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5832 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.12
      Log Koc:  1.950 

 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 = 0.452 (BCF = 2.83)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.412E+004  hours   (1422 days)
    Half-Life from Model Lake : 3.724E+005  hours   (1.552E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0967          2.15         1000       
   Water     38.1            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 810 hr

Click to predict properties on the Chemicalize site


Advertisement