ChemSpider 2D Image | 3154M2Q6GD | C9H20N2S

3154M2Q6GD

  • Molecular FormulaC9H20N2S
  • Average mass188.333 Da
  • Monoisotopic mass188.134720 Da
  • ChemSpider ID2005824

More details:






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

1,3-Dibutyl-2-thiourea
1,3-Dibutylthioharnstoff [German] [ACD/IUPAC Name]
1,3-Dibutylthiourea [ACD/IUPAC Name]
1,3-Dibutylthiourée [French] [ACD/IUPAC Name]
109-46-6 [RN]
203-674-6 [EINECS]
3154M2Q6GD
Dibutyl thiourea
n,n'-di-n-butylthiourea
Thiourea, N,N'-dibutyl- [ACD/Index Name]
More...

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

AI3-08621 [DBID]
BRN 0507434 [DBID]
D49598_ALDRICH [DBID]
Maybridge1_007237 [DBID]
NSC 3507 [DBID]
NSC 3735 [DBID]
NSC3735 [DBID]
NSC4148 [DBID]
USAF EK-2138 [DBID]
ZINC01672822 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 251.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 105.9±22.6 °C
Index of Refraction: 1.495
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.20
ACD/KOC (pH 5.5): 515.55
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.20
ACD/KOC (pH 7.4): 515.56
Polar Surface Area: 56 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 199.7±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) =  2.57
    Log Kow (Exper. database match) =  2.75
       Exper. Ref:  Govers,H et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00254  (Modified Grain method)
    MP  (exp database):  64 deg C
    Subcooled liquid VP: 0.00589 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):  2287
       log Kow used: 2.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (exp database)
  Log Kaw used:  -3.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0849
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3254  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3196  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5758
   Biowin6 (MITI Non-Linear Model):   0.6435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3705
 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):  0.785 Pa (0.00589 mm Hg)
  Log Koa (Koawin est  ): 6.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  8.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  6.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.8264 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.8
      Log Koc:  2.363 

 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 = 1.418 (BCF = 26.15)
       log Kow used: 2.75 (expkow database)

 Volatilization from Water:
    Henry LC:  4.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      194.1  hours   (8.087 days)
    Half-Life from Model Lake :       2232  hours   (93.01 days)

 Removal In Wastewater Treatment:
    Total removal:               4.27  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           1.68         1000       
   Water     28.6            208          1000       
   Soil      70.9            416          1000       
   Sediment  0.243           1.87e+003    0          
     Persistence Time: 274 hr




                    

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