ChemSpider 2D Image | 1-Allyl-3-(4-methylphenyl)thiourea | C11H14N2S

1-Allyl-3-(4-methylphenyl)thiourea

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID1268331

More details:






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

1205-89-6 [RN]
1-Allyl-3-(4-methylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Allyl-3-(4-methylphenyl)thiourea [ACD/IUPAC Name]
1-Allyl-3-(4-méthylphényl)thiourée [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)-N′-2-propen-1-ylthiourea
Thiourea, N-(4-methylphenyl)-N'-2-propen-1-yl- [ACD/Index Name]
(Z)-N`-(4-METHYLPHENYL)-N-(PROP-2-EN-1-YL)CARBAMIMIDOTHIOIC ACID
[(4-methylphenyl)amino](prop-2-enylamino)methane-1-thione
0-12-00-00947 [Beilstein]
1-(4-methylphenyl)-3-(prop-2-en-1-yl)thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3258899 [DBID]
NSC 164322 [DBID]
NSC164322 [DBID]
ZINC01640175 [DBID]
ZINC01738565 [DBID]
ZINC04176562 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 299.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.0±28.2 °C
Index of Refraction: 1.629
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.99
ACD/KOC (pH 5.5): 328.25
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.99
ACD/KOC (pH 7.4): 328.25
Polar Surface Area: 56 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 183.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000101  (Modified Grain method)
    Subcooled liquid VP: 0.00051 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):  1645
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -4.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9141
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3673
   Biowin6 (MITI Non-Linear Model):   0.2242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6799
 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):  0.068 Pa (0.00051 mm Hg)
  Log Koa (Koawin est  ): 7.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E-005 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00159 
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.4148 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.7
      Log Koc:  2.195 

 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 = 1.464 (BCF = 29.12)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3037  hours   (126.6 days)
    Half-Life from Model Lake : 3.326E+004  hours   (1386 days)

 Removal In Wastewater Treatment:
    Total removal:               4.38  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0742          1.59         1000       
   Water     20.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.309           8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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