ChemSpider 2D Image | (3-tert-Butyl-5,6-dimethyl-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl)(phenyl)methanone | C19H24N2OS

(3-tert-Butyl-5,6-dimethyl-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl)(phenyl)methanone

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID832718

More details:

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

(3-tert-Butyl-5,6-dimethyl-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl)(phenyl)methanone
[5,6-Dimethyl-3-(2-methyl-2-propanyl)-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl](phenyl)methanon [German] [ACD/IUPAC Name]
[5,6-Dimethyl-3-(2-methyl-2-propanyl)-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl](phenyl)methanone [ACD/IUPAC Name]
[5,6-Diméthyl-3-(2-méthyl-2-propanyl)-3,4-dihydrothiéno[2,3-d]pyrimidin-1(2H)-yl](phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3-(1,1-dimethylethyl)-3,4-dihydro-5,6-dimethylthieno[2,3-d]pyrimidin-1(2H)-yl]phenyl- [ACD/Index Name]
112632-96-9 [RN]
3-(tert-butyl)-5,6-dimethyl(1,2,3,4-tetrahydrothiopheno[2,3-d]pyrimidinyl) phenyl ketone

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

ChemDiv3_007111 [DBID]
MLS000519458 [DBID]
SMR000129877 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.3±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 52.81
ACD/KOC (pH 5.5): 325.99
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 402.25
ACD/KOC (pH 7.4): 2482.91
Polar Surface Area: 52 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 283.7±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-008  (Modified Grain method)
    Subcooled liquid VP: 9.26E-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):  70.13
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -5.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5402
   Biowin2 (Non-Linear Model)     :   0.2476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9742  (months      )
   Biowin4 (Primary Survey Model) :   3.1427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0731
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0377
 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):  0.000123 Pa (9.26E-007 mm Hg)
  Log Koa (Koawin est  ): 7.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  7.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.467 
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  0.000628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.1509 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.588 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.294E+004
      Log Koc:  4.361 

 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 = 1.171 (BCF = 14.83)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5153  hours   (214.7 days)
    Half-Life from Model Lake : 5.637E+004  hours   (2349 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.027           0.716        1000       
   Water     21.9            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  0.165           1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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