ChemSpider 2D Image | Dulcin | C9H12N2O2

Dulcin

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID8663

More details:



Featured data source



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

(4-Ethoxyphenyl)urea
1-(4-Ethoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)urea [ACD/IUPAC Name]
1-(4-Éthoxyphényl)urée [French] [ACD/IUPAC Name]
150-69-6 [RN]
205-767-7 [EINECS]
8U78KF577Z
Dulcin [Wiki]
N-(4-Ethoxyphenyl)urea
p-Aethoxyphenylharnstoff [German]
More...

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

AI3-08931 [DBID]
BRN 2096445 [DBID]
CCRIS 5913 [DBID]
CDS1_000095 [DBID]
DivK1c_001135 [DBID]
Maybridge1_002383 [DBID]
MLS000056892 [DBID]
NCI-C02073 [DBID]
NSC 1839 [DBID]
NSC1839 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 299.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.6±22.6 °C
Index of Refraction: 1.591
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 93.19
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 93.19
Polar Surface Area: 64 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 150.2±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-006  (Modified Grain method)
    MP  (exp database):  173.5 deg C
    Subcooled liquid VP: 0.000338 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):  4447
       log Kow used: 1.28 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1210 mg/L (21 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1147.5 mg/L
    Wat Sol (Exper. database match) =  1210.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.225E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4540
   Biowin6 (MITI Non-Linear Model):   0.3954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5788
 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):  0.0451 Pa (0.000338 mm Hg)
  Log Koa (Koawin est  ): 10.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-005 
       Octanol/air (Koa) model:  0.00724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0024 
       Mackay model           :  0.0053 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0729 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.75
      Log Koc:  1.588 

 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 = 0.284 (BCF = 1.925)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.974E+007  hours   (2.073E+006 days)
    Half-Life from Model Lake : 5.427E+008  hours   (2.261E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000195        5.82         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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