ChemSpider 2D Image | 1744501 | C5H12N2O

1744501

  • Molecular FormulaC5H12N2O
  • Average mass116.162 Da
  • Monoisotopic mass116.094963 Da
  • ChemSpider ID13597

More details:






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

(1,1-Dimethylethyl)urea
1-(2-Methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)urea [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
1118-12-3 [RN]
1744501
1-tert-Butylurea
214-257-3 [EINECS]
MFCD00025448
N-tert-Butylurea
More...

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

19939_FLUKA [DBID]
BRN 1744501 [DBID]
NSC 4604 [DBID]
NSC4604 [DBID]
ZINC00397497 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 163.7±13.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 52.8±19.8 °C
Index of Refraction: 1.448
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.28
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.28
Polar Surface Area: 55 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 120.7±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.107  (Modified Grain method)
    Subcooled liquid VP: 0.139 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):  2968
       log Kow used: 0.27 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.16e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8723e+005 mg/L
    Wat Sol (Exper. database match) =  21600.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.510E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.4100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4354
   Biowin6 (MITI Non-Linear Model):   0.4084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  18.5 Pa (0.139 mm Hg)
  Log Koa (Koawin est  ): 7.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  5.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  0.000479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5018 E-12 cm3/molecule-sec
      Half-Life =     4.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.76
      Log Koc:  1.394 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.374E+005  hours   (1.406E+004 days)
    Half-Life from Model Lake : 3.681E+006  hours   (1.534E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0257          103          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 984 hr




                    

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