ChemSpider 2D Image | N-(2-propylpentanoyl)urea | C9H18N2O2

N-(2-propylpentanoyl)urea

  • Molecular FormulaC9H18N2O2
  • Average mass186.251 Da
  • Monoisotopic mass186.136826 Da
  • ChemSpider ID72436

More details:






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

N-(2-propylpentanoyl)urea
N-Carbamoyl-2-propylpentanamid [German] [ACD/IUPAC Name]
N-Carbamoyl-2-propylpentanamide [ACD/IUPAC Name]
N-Carbamoyl-2-propylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-(aminocarbonyl)-2-propyl- [ACD/Index Name]
1-(2-Propylvaleryl)urea
2-propylpentanoyl urea
6098-20-0 [RN]
Dipropylacetylureide [French]
MFCD01675775
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1779862 [DBID]
NSC 27175 [DBID]
NSC27175 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.465
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.47
ACD/KOC (pH 5.5): 302.05
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.47
ACD/KOC (pH 7.4): 302.02
Polar Surface Area: 72 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 184.2±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-005 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):  1304
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.330E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -7.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3058
   Biowin6 (MITI Non-Linear Model):   0.2325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6150
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 9.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.000753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.0568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7943 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.1
      Log Koc:  2.140 

 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 = 0.738 (BCF = 5.47)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+006  hours   (5.633E+004 days)
    Half-Life from Model Lake : 1.475E+007  hours   (6.146E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0126          16.3         1000       
   Water     24.4            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.0755          3.24e+003    0          
     Persistence Time: 691 hr




                    

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