ChemSpider 2D Image | Thiocarlide | C23H32N2O2S

Thiocarlide

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID2272774

More details:

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

1,3-Bis(p-isoamyloxyphenyl)-2-thiourea
1,3-Bis[4-(3-methylbutoxy)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1,3-Bis[4-(3-methylbutoxy)phenyl]thiourea [ACD/IUPAC Name]
1,3-Bis[4-(3-méthylbutoxy)phényl]thiourée [French] [ACD/IUPAC Name]
213-006-5 [EINECS]
4,4'-Di(isoamyloxy)thiocarbanilide
4-13-00-01187 [Beilstein]
4-13-00-01187 (Beilstein Handbook Reference) [Beilstein]
910-86-1 [RN]
Amixyl
More...

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

1597 [DBID]
43M23X81Y2 [DBID]
AIDS044808 [DBID]
AIDS-044808 [DBID]
BRN 2546347 [DBID]
BRN2546347 [DBID]
UNII:43M23X81Y2 [DBID]
UNII-43M23X81Y2 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.3±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5834.27
ACD/KOC (pH 5.5): 17269.71
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5833.86
ACD/KOC (pH 7.4): 17268.48
Polar Surface Area: 75 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 358.5±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-009  (Modified Grain method)
    MP  (exp database):  146 deg C
    Subcooled liquid VP: 4.62E-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):  0.002346
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6694e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.134E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -7.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0308
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1435  (months      )
   Biowin4 (Primary Survey Model) :   3.6295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2012
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6852
 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):  6.16E-006 Pa (4.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.487 
       Octanol/air (Koa) model:  53.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2978 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.935E+004
      Log Koc:  4.595 

 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 = 4.595 (BCF = 3.933e+004)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.233E+005  hours   (3.014E+004 days)
    Half-Life from Model Lake : 7.891E+006  hours   (3.288E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0111          2.53         1000       
   Water     1.37            1.44e+003    1000       
   Soil      37.3            2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 5.36e+003 hr

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