ChemSpider 2D Image | 4,8,8-Trimethyl-4,6,8,9-tetrahydro-10H-pyrano[4',3':4,5]thieno[2,3-d]tetrazolo[1,5-a]pyrimidin-10-one | C12H13N5O2S

4,8,8-Trimethyl-4,6,8,9-tetrahydro-10H-pyrano[4',3':4,5]thieno[2,3-d]tetrazolo[1,5-a]pyrimidin-10-one

  • Molecular FormulaC12H13N5O2S
  • Average mass291.329 Da
  • Monoisotopic mass291.079010 Da
  • ChemSpider ID602784

More details:






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

10H-Pyrano[4',3':4,5]thieno[2,3-d]tetrazolo[1,5-a]pyrimidin-10-one, 4,6,8,9-tetrahydro-4,8,8-trimethyl- [ACD/Index Name]
4,8,8-Trimethyl-4,6,8,9-tetrahydro-10H-pyrano[4',3':4,5]thieno[2,3-d]tetrazolo[1,5-a]pyrimidin-10-on [German] [ACD/IUPAC Name]
4,8,8-Trimethyl-4,6,8,9-tetrahydro-10H-pyrano[4',3':4,5]thieno[2,3-d]tetrazolo[1,5-a]pyrimidin-10-one [ACD/IUPAC Name]
4,8,8-Triméthyl-4,6,8,9-tétrahydro-10H-pyrano[4',3':4,5]thiéno[2,3-d]tétrazolo[1,5-a]pyrimidin-10-one [French] [ACD/IUPAC Name]
294875-15-3 [RN]
4,8,8-trimethyl-4,6,8,9-tetrahydro-10H-pyrano[4',3':4,5]thieno[2,3-d]tetraazolo[1,5-a]pyrimidin-10-one
4,8,8-trimethyl-4,8,9,11-tetrahydro-6H-1,2,3,4-tetraazolo[1'',5''-2',1']pyrimidino[5',4'-4,5]thiopheno[2,3-c]pyran-10-one
4,8,8-trimethyl-8,9-dihydro-4H-pyrano[4',3':4,5]thieno[2,3-d]tetrazolo[1,5-a]pyrimidin-10(6H)-one
6,6,10-Trimethyl-5,6,8,10-tetrahydro-7-oxa-9-thia-1,2,3,3a,10-pentaaza-cyclopenta[b]fluoren-4-one
Benzoic acid, 4-(aminomethyl)- (9CI)

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

A1304/0059280 [DBID]
AE-848/31942020 [DBID]
BAS 00338294 [DBID]
ChemDiv1_027272 [DBID]
ZINC00063064 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 581.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±32.9 °C
Index of Refraction: 1.841
Molar Refractivity: 74.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.23
ACD/KOC (pH 5.5): 128.88
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 128.88
Polar Surface Area: 101 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 73.0±7.0 dyne/cm
Molar Volume: 168.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-006 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):  17.86
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -9.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0730
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0049  (months      )
   Biowin4 (Primary Survey Model) :   2.9077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2805
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1981
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1832 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.4
      Log Koc:  2.298 

 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 = 0.903 (BCF = 7.992)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+008  hours   (6.998E+006 days)
    Half-Life from Model Lake : 1.832E+009  hours   (7.634E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       6.52e-005       1.22         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr




                    

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