ChemSpider 2D Image | 1-Phenyl-3-(4-phenyl-1,6-heptadien-4-yl)thiourea | C20H22N2S

1-Phenyl-3-(4-phenyl-1,6-heptadien-4-yl)thiourea

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID630263

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

1-Phenyl-3-(4-phenyl-1,6-heptadien-4-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-Phenyl-3-(4-phenyl-1,6-heptadien-4-yl)thiourea [ACD/IUPAC Name]
1-Phényl-3-(4-phényl-1,6-heptadién-4-yl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-phenyl-N'-[1-phenyl-1-(2-propen-1-yl)-3-buten-1-yl]- [ACD/Index Name]
(phenylamino)[(1-phenyl-1-prop-2-enylbut-3-enyl)amino]methane-1-thione
1-(1-Allyl-1-phenyl-but-3-enyl)-3-phenyl-thiourea
1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea
304666-30-6 [RN]
AC1LF2PB
AGN-PC-0JVGB8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12767543 [DBID]
BAS 00715421 [DBID]
ZINC00125486 [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: 449.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 225.8±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2775.68
    ACD/KOC (pH 5.5): 10147.50
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2775.60
    ACD/KOC (pH 7.4): 10147.19
    Polar Surface Area: 56 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 290.0±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  1.28
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -5.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8764
   Biowin2 (Non-Linear Model)     :   0.9524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9731
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.8513 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.772E+004
      Log Koc:  4.577 

 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 = 3.680 (BCF = 4785)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+004  hours   (934.1 days)
    Half-Life from Model Lake : 2.447E+005  hours   (1.02E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0275          1.37         1000       
   Water     5.7             900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  51.5            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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