ChemSpider 2D Image | MFCD00724071 | C9H12N2O2

MFCD00724071

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID1604031

More details:

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

1-Ethoxy-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-Ethoxy-3-phenylurea [ACD/IUPAC Name]
1-Éthoxy-3-phénylurée [French] [ACD/IUPAC Name]
MFCD00724071
N-ETHOXY-N'-PHENYLUREA
Urea, N-ethoxy-N'-phenyl- [ACD/Index Name]
(ethoxyamino)-N-benzamide
104517-24-0 [RN]
3-ethoxy-1-phenylurea
3-ETHOXY-1-PHENYLUREA|3-ETHOXY-1-PHENYLUREA

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

MLS000418826 [DBID]
SMR000236876 [DBID]
ZINC02699760 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.57
ACD/KOC (pH 5.5): 148.15
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.57
ACD/KOC (pH 7.4): 148.15
Polar Surface Area: 50 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 154.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000419 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):  1313
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1296.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7898
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2669
   Biowin6 (MITI Non-Linear Model):   0.1642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 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):  0.0559 Pa (0.000419 mm Hg)
  Log Koa (Koawin est  ): 8.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  3.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00428 
       Octanol/air (Koa) model:  0.003 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9934 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194
      Log Koc:  2.288 

 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 = 0.762 (BCF = 5.781)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.189E+004  hours   (2579 days)
    Half-Life from Model Lake : 6.753E+005  hours   (2.814E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.177           5.83         1000       
   Water     26.4            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 586 hr

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