ChemSpider 2D Image | 1,3-Dipropylurea | C7H16N2O

1,3-Dipropylurea

  • Molecular FormulaC7H16N2O
  • Average mass144.215 Da
  • Monoisotopic mass144.126266 Da
  • ChemSpider ID62552

More details:

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

1,3-Dipropylharnstoff [German] [ACD/IUPAC Name]
1,3-Dipropylurea [ACD/IUPAC Name]
1,3-Dipropyl-urea
1,3-Dipropylurée [French] [ACD/IUPAC Name]
210-821-8 [EINECS]
623-95-0 [RN]
MFCD00192114 [MDL number]
N,N'-Dipropylurea
Urea, N,N'-dipropyl- [ACD/Index Name]
1,3-dipropylurea(wxc07218)
More...

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

1751900 [DBID]
417629_ALDRICH [DBID]
43567_FLUKA [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: 255.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 122.3±18.9 °C
Index of Refraction: 1.438
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 104.91
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.67
ACD/KOC (pH 7.4): 104.91
Polar Surface Area: 41 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 158.8±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00339  (Modified Grain method)
    MP  (exp database):  105 deg C
    BP  (exp database):  255 deg C
    Subcooled liquid VP: 0.0206 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):  5754
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19362 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 :   5.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -6.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6789
   Biowin2 (Non-Linear Model)     :   0.7233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8805  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4816
   Biowin6 (MITI Non-Linear Model):   0.5297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  2.75 Pa (0.0206 mm Hg)
  Log Koa (Koawin est  ): 7.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  2.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.94E-005 
       Mackay model           :  8.74E-005 
       Octanol/air (Koa) model:  0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0525 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.2
      Log Koc:  2.009 

 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 = 0.332 (BCF = 2.15)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+005  hours   (5366 days)
    Half-Life from Model Lake : 1.405E+006  hours   (5.854E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.11            18.3         1000       
   Water     31.6            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 612 hr

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