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Search term: 13281-03-3 (Found by approved synonym)
ChemSpider 2D Image | 1-Octylthiourea | C9H20N2S

1-Octylthiourea

  • Molecular FormulaC9H20N2S
  • Average mass188.333 Da
  • Monoisotopic mass188.134720 Da
  • ChemSpider ID1415231

More details:

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

13281-03-3 [RN]
1-Octyl-2-thiourea
1-Octylthioharnstoff [German] [ACD/IUPAC Name]
1-Octylthiourea [ACD/IUPAC Name]
1-Octylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-octyl- [ACD/Index Name]
[13281-03-3] [RN]
1-benzylpiperidin-2-one
amino(octylamino)methane-1-thione
MFCD00060473 [MDL number]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 277.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.4±22.6 °C
Index of Refraction: 1.510
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 175.09
ACD/KOC (pH 5.5): 1403.87
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 175.09
ACD/KOC (pH 7.4): 1403.90
Polar Surface Area: 70 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 194.6±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00089  (Modified Grain method)
    Subcooled liquid VP: 0.0031 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):  3112
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.087E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9765
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0271  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0505  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6248
   Biowin6 (MITI Non-Linear Model):   0.7311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0528
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.413 Pa (0.0031 mm Hg)
  Log Koa (Koawin est  ): 6.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-006 
       Octanol/air (Koa) model:  9.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000262 
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  7.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0654 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  293.2
      Log Koc:  2.467 

 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 = 1.297 (BCF = 19.82)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      320.2  hours   (13.34 days)
    Half-Life from Model Lake :       3609  hours   (150.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.265           2.49         1000       
   Water     27              360          1000       
   Soil      72.6            720          1000       
   Sediment  0.218           3.24e+003    0          
     Persistence Time: 444 hr

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