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ChemSpider 2D Image | 1-sec-Butyl-3-ethylthiourea | C7H16N2S

1-sec-Butyl-3-ethylthiourea

  • Molecular FormulaC7H16N2S
  • Average mass160.280 Da
  • Monoisotopic mass160.103424 Da
  • ChemSpider ID12630502

More details:






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

1-sec-Butyl-3-ethylthioharnstoff [German] [ACD/IUPAC Name]
1-sec-Butyl-3-ethylthiourea [ACD/IUPAC Name]
1-sec-Butyl-3-éthylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-ethyl-N'-(1-methylpropyl)- [ACD/Index Name]
1-(BUTAN-2-YL)-3-ETHYLTHIOUREA
3-ETHYL-1-(SEC-BUTYL)THIOUREA
62351-10-4 [RN]
N-(sec-butyl)-N'-ethylthiourea
N-Butan-2-yl-N'-ethylthiourea

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

Density: 1.0±0.1 g/cm3
Boiling Point: 206.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 78.5±22.6 °C
Index of Refraction: 1.497
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.36
ACD/KOC (pH 5.5): 145.18
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.36
ACD/KOC (pH 7.4): 145.19
Polar Surface Area: 56 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 167.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0456  (Modified Grain method)
    Subcooled liquid VP: 0.0585 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):  3.55e+004
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  833.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8814
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8219  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4113
   Biowin6 (MITI Non-Linear Model):   0.4018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0844
 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):  7.8 Pa (0.0585 mm Hg)
  Log Koa (Koawin est  ): 5.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-007 
       Octanol/air (Koa) model:  8.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-005 
       Mackay model           :  3.08E-005 
       Octanol/air (Koa) model:  6.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5285 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.57
      Log Koc:  1.775 

 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 = 0.465 (BCF = 2.915)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      315.4  hours   (13.14 days)
    Half-Life from Model Lake :       3547  hours   (147.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.218           1.62         1000       
   Water     38.6            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0922          3.24e+003    0          
     Persistence Time: 374 hr




                    

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