ChemSpider 2D Image | MFCD03028015 | C19H21N3S

MFCD03028015

  • Molecular FormulaC19H21N3S
  • Average mass323.455 Da
  • Monoisotopic mass323.145630 Da
  • ChemSpider ID614578

More details:

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

4-(1-AZEPANYL)-2-METHYL-6-PHENYLTHIENO(2,3-D)PYRIMIDINE
4-(1-Azepanyl)-2-methyl-6-phenylthieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-(1-Azepanyl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-(1-Azépanyl)-2-méthyl-6-phénylthiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
4-(Azepan-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
MFCD03028015
Thieno[2,3-d]pyrimidine, 4-(hexahydro-1H-azepin-1-yl)-2-methyl-6-phenyl- [ACD/Index Name]
1-{2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl}azepane
4-azaperhydroepinyl-2-methyl-6-phenylthiopheno[2,3-d]pyrimidine

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

ZINC00089447 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1229.20
ACD/KOC (pH 5.5): 4576.39
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2567.14
ACD/KOC (pH 7.4): 9557.58
Polar Surface Area: 57 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 271.0±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.03822
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5711
   Biowin2 (Non-Linear Model)     :   0.1929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1767  (months      )
   Biowin4 (Primary Survey Model) :   3.0294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1259
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6850
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  40.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5436 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.652E+005
      Log Koc:  5.424 

 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 = 4.141 (BCF = 1.383e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.682E+006  hours   (1.534E+005 days)
    Half-Life from Model Lake : 4.017E+007  hours   (1.674E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00495         1.11         1000       
   Water     2.02            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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