ChemSpider 2D Image | 1-(2-Methyl-2-butanyl)-3-(1-naphthyl)thiourea | C16H20N2S

1-(2-Methyl-2-butanyl)-3-(1-naphthyl)thiourea

  • Molecular FormulaC16H20N2S
  • Average mass272.408 Da
  • Monoisotopic mass272.134705 Da
  • ChemSpider ID12631345

More details:

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

1-(2-Methyl-2-butanyl)-3-(1-naphthyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methyl-2-butanyl)-3-(1-naphthyl)thiourea [ACD/IUPAC Name]
1-(2-Méthyl-2-butanyl)-3-(1-naphtyl)thiourée [French] [ACD/IUPAC Name]
1-(2-Methylbutan-2-yl)-3-(1-naphthyl)thiourea
Thiourea, N-(1,1-dimethylpropyl)-N'-1-naphthalenyl- [ACD/Index Name]
[(1,1-dimethylpropyl)amino](naphthylamino)methane-1-thione
1-(1,1-Dimethyl-propyl)-3-naphthalen-1-yl-thiourea
1-(2-methylbutan-2-yl)-3-naphthalen-1-ylthiourea
3-(2-METHYLBUTAN-2-YL)-1-(NAPHTHALEN-1-YL)THIOUREA
MFCD07074829
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 396.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.6±23.2 °C
Index of Refraction: 1.654
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 630.93
ACD/KOC (pH 5.5): 3514.21
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 630.92
ACD/KOC (pH 7.4): 3514.16
Polar Surface Area: 56 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 239.4±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-007  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  28.74
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.834E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -5.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6441
   Biowin2 (Non-Linear Model)     :   0.5271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2041
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9468
 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):  0.00123 Pa (9.25E-006 mm Hg)
  Log Koa (Koawin est  ): 10.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  0.00292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0808 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.6507 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.099 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.56E+004
      Log Koc:  4.193 

 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 = 2.724 (BCF = 529.8)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.666E+004  hours   (694.3 days)
    Half-Life from Model Lake : 1.819E+005  hours   (7580 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0358          0.97         1000       
   Water     15.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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