ChemSpider 2D Image | (2R)-2-Phenyl-1-[(2S)-tetrahydro-2-furanylmethyl]-4-thioxo-1,2,3,4,5,6,7,8-octahydroquinazolin-1-ium | C19H25N2OS

(2R)-2-Phenyl-1-[(2S)-tetrahydro-2-furanylmethyl]-4-thioxo-1,2,3,4,5,6,7,8-octahydroquinazolin-1-ium

  • Molecular FormulaC19H25N2OS
  • Average mass329.479 Da
  • Monoisotopic mass329.168213 Da
  • ChemSpider ID1542958

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-Phenyl-1-[(2S)-tetrahydro-2-furanylmethyl]-4-thioxo-1,2,3,4,5,6,7,8-octahydrochinazolin-1-ium [German] [ACD/IUPAC Name]
(2R)-2-Phenyl-1-[(2S)-tetrahydro-2-furanylmethyl]-4-thioxo-1,2,3,4,5,6,7,8-octahydroquinazolin-1-ium [ACD/IUPAC Name]
(2R)-2-Phényl-1-[(2S)-tétrahydro-2-furanylméthyl]-4-thioxo-1,2,3,4,5,6,7,8-octahydroquinazolin-1-ium [French] [ACD/IUPAC Name]
Quinazolinium, 1,2,3,4,5,6,7,8-octahydro-2-phenyl-1-[[(2S)-tetrahydro-2-furanyl]methyl]-4-thioxo-, (2R)- [ACD/Index Name]

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

ZINC02452840 [DBID]

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

Density:
Boiling Point: 488.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.1±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 638.23
ACD/KOC (pH 5.5): 3543.11
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 638.33
ACD/KOC (pH 7.4): 3543.65
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-010  (Modified Grain method)
    Subcooled liquid VP: 6.8E-008 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):  6.538
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  525.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.553E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3768
   Biowin2 (Non-Linear Model)     :   0.0564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1776  (months      )
   Biowin4 (Primary Survey Model) :   3.2864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0095
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0644
 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):  9.07E-006 Pa (6.8E-008 mm Hg)
  Log Koa (Koawin est  ): 11.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.0735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.6454 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.126 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6090
      Log Koc:  3.785 

 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 = 2.100 (BCF = 126)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.972E+006  hours   (1.238E+005 days)
    Half-Life from Model Lake : 3.243E+007  hours   (1.351E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0104          0.544        1000       
   Water     12.4            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.52            1.3e+004     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement