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ChemSpider 2D Image | MFCD00023808 | C21H26N2S2

MFCD00023808

  • Molecular FormulaC21H26N2S2
  • Average mass370.574 Da
  • Monoisotopic mass370.153748 Da
  • ChemSpider ID269550

More details:

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

2H-1,3,5-Thiadiazine-2-thione, tetrahydro-3,5-bis[4-(1-methylethyl)phenyl]- [ACD/Index Name]
3,5-Bis(4-isopropylphenyl)-1,3,5-thiadiazinan-2-thion [German] [ACD/IUPAC Name]
3,5-Bis(4-isopropylphenyl)-1,3,5-thiadiazinane-2-thione [ACD/IUPAC Name]
3,5-Bis(4-isopropylphényl)-1,3,5-thiadiazinane-2-thione [French] [ACD/IUPAC Name]
3,5-BIS(4-ISOPROPYLPHENYL)-3,4,5,6-TETRAHYDRO-2H-1,3,5-THIADIAZINE-2-THIONE
3,5-di(4-isopropylphenyl)-1,3,5-thiadiazinane-2-thione
MFCD00023808

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

Maybridge1_006980 [DBID]
NSC201491 [DBID]
ZINC01735364 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.1±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 113.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3112.67
ACD/KOC (pH 5.5): 11014.78
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3112.76
ACD/KOC (pH 7.4): 11015.10
Polar Surface Area: 64 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 310.7±5.0 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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  0.0005481
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  0.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5547
   Biowin2 (Non-Linear Model)     :   0.0901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9290  (months      )
   Biowin4 (Primary Survey Model) :   3.0817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4313
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7233
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 7.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.7832 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.707 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.357E+004
      Log Koc:  4.729 

 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 = 3.286 (BCF = 1930)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.0592 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.983  hours
    Half-Life from Model Lake :      183.1  hours   (7.627 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.96  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00717         0.724        1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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