ChemSpider 2D Image | 1,1'-(1,2-Ethanediyl)bis[3-phenyl(thiourea)] | C16H18N4S2

1,1'-(1,2-Ethanediyl)bis[3-phenyl(thiourea)]

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID1271338

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

1,1'-(1,2-Ethandiyl)bis[3-phenyl(thioharnstoff)] [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethanediyl)bis[3-phenyl(thiourea)] [ACD/IUPAC Name]
1,1'-(1,2-Éthanediyl)bis[3-phényl(thiourée)] [French] [ACD/IUPAC Name]
Thiourea, N,N''-1,2-ethanediylbis[N'-phenyl- [ACD/Index Name]
(phenylamino)[(2-{[(phenylamino)thioxomethyl]amino}ethyl)amino]methane-1-thione
1,1'-(ethane-1,2-diyl)bis(3-phenylthiourea)
1,1'-ethane-1,2-diylbis[3-phenyl(thiourea)]
1-phenyl-3-[2-(phenylcarbamothioylamino)ethyl]thiourea
24775-54-0 [RN]
MFCD00483890
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC227422 [DBID]
ZINC01757789 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.7±31.5 °C
Index of Refraction: 1.739
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.58
ACD/KOC (pH 5.5): 383.57
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.58
ACD/KOC (pH 7.4): 383.55
Polar Surface Area: 112 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 249.9±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-010  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  613.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.850E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2667
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7656
 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):  1.02E-005 Pa (7.63E-008 mm Hg)
  Log Koa (Koawin est  ): 13.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  2.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.6840 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1279
      Log Koc:  3.107 

 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 = 1.220 (BCF = 16.6)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+009  hours   (6.719E+007 days)
    Half-Life from Model Lake : 1.759E+010  hours   (7.33E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       9.12e-005       1.1          1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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