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Search term: MF = 'C_{21}H_{20}O_{2}S'
ChemSpider 2D Image | 3,3-Dibenzyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine | C21H20O2S

3,3-Dibenzyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

  • Molecular FormulaC21H20O2S
  • Average mass336.447 Da
  • Monoisotopic mass336.118408 Da
  • ChemSpider ID10361834

More details:

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

2H-Thieno[3,4-b][1,4]dioxepin, 3,4-dihydro-3,3-bis(phenylmethyl)- [ACD/Index Name]
3,3-Dibenzyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin [German] [ACD/IUPAC Name]
3,3-Dibenzyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine [ACD/IUPAC Name]
3,3-Dibenzyl-3,4-dihydro-2H-thiéno[3,4-b][1,4]dioxépine [French] [ACD/IUPAC Name]
3,4-(2,2-dibenzylpropane-1,3-diyldioxy)thiophene
406940-42-9 [RN]
AGN-PC-0NHXNE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 234.0±20.1 °C
Index of Refraction: 1.618
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6846.89
ACD/KOC (pH 5.5): 19365.89
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6846.89
ACD/KOC (pH 7.4): 19365.89
Polar Surface Area: 47 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 280.6±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  0.01595
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.191E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -5.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0328
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0216  (months      )
   Biowin4 (Primary Survey Model) :   3.2358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1960
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3345
 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):  8.24E-005 Pa (6.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.568 
       Mackay model           :  0.744 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9178 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.656 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.241E+005
      Log Koc:  5.627 

 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 = 4.413 (BCF = 2.589e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.559E+004  hours   (649.5 days)
    Half-Life from Model Lake : 1.702E+005  hours   (7092 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0205          2.2          1000       
   Water     1.77            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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