ChemSpider 2D Image | Tetrabutylurea | C17H36N2O

Tetrabutylurea

  • Molecular FormulaC17H36N2O
  • Average mass284.480 Da
  • Monoisotopic mass284.282776 Da
  • ChemSpider ID19485

More details:

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

1,1,3,3-Tetrabutylharnstoff [German] [ACD/IUPAC Name]
1,1,3,3-Tetrabutylurea [ACD/IUPAC Name]
1,1,3,3-Tétrabutylurée [French] [ACD/IUPAC Name]
224-929-8 [EINECS]
4559-86-8 [RN]
MFCD00042901 [MDL number]
N,N,N',N'-tetrabutylurea|1,1,3,3-TETRABUTYLUREA
Tetrabutylurea
Urea, N,N,N',N'-tetrabutyl- [ACD/Index Name]
"1,1,3,3-TETRABUTYLUREA"
More...

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

736CY99V47 [DBID]
AI3-14808 [DBID]
NSC 3892 [DBID]
NSC3892 [DBID]
UNII:736CY99V47 [DBID]
UNII-736CY99V47 [DBID]
ZINC04290038 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 379.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 132.0±11.6 °C
Index of Refraction: 1.463
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7734.50
ACD/KOC (pH 5.5): 21131.49
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7734.50
ACD/KOC (pH 7.4): 21131.52
Polar Surface Area: 24 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 320.8±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  0.2079
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.529E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -4.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0458
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7638  (days        )
   Biowin4 (Primary Survey Model) :   4.5136  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4604
   Biowin6 (MITI Non-Linear Model):   0.3880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4412
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 10.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7572 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.317E+004
      Log Koc:  4.365 

 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 = 2.683 (BCF = 481.9)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3890  hours   (162.1 days)
    Half-Life from Model Lake : 4.257E+004  hours   (1774 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       3.01            8.08         1000       
   Water     22.4            55.9         1000       
   Soil      56.5            112          1000       
   Sediment  18              503          0          
     Persistence Time: 104 hr

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