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ChemSpider 2D Image | daimuron | C17H20N2O

daimuron

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID35899

More details:

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

1-(1-Methyl-1-phenylethyl)-3-p-tolylurea [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-(2-phenyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-(2-phenyl-2-propanyl)urea [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-(2-phényl-2-propanyl)urée [French] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-(2-phenylpropan-2-yl)urea
1-(α,α-Dimethylbenzyl)-3-p-tolylurea [ACD/IUPAC Name]
1X1&R&MVMR D1 [WLN]
2855249 [Beilstein]
42609-52-9 [RN]
D9676S9U11
More...

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

BRN 2855249 [DBID]
K 223 [DBID]
SK 23 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 394.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 134.0±26.1 °C
Index of Refraction: 1.595
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 566.05
ACD/KOC (pH 5.5): 3251.60
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 566.04
ACD/KOC (pH 7.4): 3251.53
Polar Surface Area: 41 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 242.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-008  (Modified Grain method)
    MP  (exp database):  203 deg C
    VP  (exp database):  3.39E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 1.95E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.981
       log Kow used: 4.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0075 mg/L
    Wat Sol (Exper. database match) =  1.20
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.98E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.595E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.389  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6186
   Biowin2 (Non-Linear Model)     :   0.4628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0976
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6698
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 11.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0589 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6855
      Log Koc:  3.836 

 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 = 2.610 (BCF = 407.3)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  9.61E+005  hours   (4.004E+004 days)
    Half-Life from Model Lake : 1.048E+007  hours   (4.368E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0117          4.42         1000       
   Water     10.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.14            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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