ChemSpider 2D Image | 2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidine | C7H8N2S

2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidine

  • Molecular FormulaC7H8N2S
  • Average mass152.217 Da
  • Monoisotopic mass152.040817 Da
  • ChemSpider ID55809

More details:

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

252-940-8 [EINECS]
2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidine [ACD/IUPAC Name]
2-Méthyl-5,7-dihydrothiéno[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
36267-71-7 [RN]
5,7-Dihydro-2-methylthieno(3,4-d)pyrimidine
510898 [Beilstein]
T56 CS FN HNT&J G1 [WLN]
Thieno[3,4-d]pyrimidine, 5,7-dihydro-2-methyl- [ACD/Index Name]
(2R,3R,4R)-2-(hydroxymethyl)-5-methoxy-tetrahydrofuran-3,4-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

56X379115Y [DBID]
FEMA No. 3338 [DBID]
UNII:56X379115Y [DBID]
UNII-56X379115Y [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: 280.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 123.6±27.3 °C
Index of Refraction: 1.631
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.35
ACD/KOC (pH 5.5): 158.98
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.35
ACD/KOC (pH 7.4): 159.04
Polar Surface Area: 51 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 120.7±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00944  (Modified Grain method)
    Subcooled liquid VP: 0.0261 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):  9134
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20858 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7298
   Biowin2 (Non-Linear Model)     :   0.8060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1976
   Biowin6 (MITI Non-Linear Model):   0.1557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3542
 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):  3.48 Pa (0.0261 mm Hg)
  Log Koa (Koawin est  ): 7.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-007 
       Octanol/air (Koa) model:  5.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-005 
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  0.000405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0146 E-12 cm3/molecule-sec
      Half-Life =     0.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.120 (BCF = 1.319)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.197E+004  hours   (2165 days)
    Half-Life from Model Lake :  5.67E+005  hours   (2.363E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.272           21.4         1000       
   Water     35              360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 567 hr

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