Found 3123 results

Search term: MF = 'C_{15}H_{14}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | 1-[(3,4-Dichlorobenzyl)oxy]-1-methyl-3-phenylurea | C15H14Cl2N2O2

1-[(3,4-Dichlorobenzyl)oxy]-1-methyl-3-phenylurea

  • Molecular FormulaC15H14Cl2N2O2
  • Average mass325.190 Da
  • Monoisotopic mass324.043243 Da
  • ChemSpider ID1020515

More details:

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

1-[(3,4-Dichlorbenzyl)oxy]-1-methyl-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[(3,4-Dichlorobenzyl)oxy]-1-methyl-3-phenylurea [ACD/IUPAC Name]
1-[(3,4-Dichlorobenzyl)oxy]-1-méthyl-3-phénylurée [French] [ACD/IUPAC Name]
353254-80-5 [RN]
Urea, N-[(3,4-dichlorophenyl)methoxy]-N-methyl-N'-phenyl- [ACD/Index Name]
1-((3,4-Dichlorobenzyl)oxy)-1-methyl-3-phenylurea
1-(3,4-Dichlorobenzyloxy)-1-methyl-3-phenylurea
1-[(3,4-DICHLOROPHENYL)METHOXY]-1-METHYL-3-PHENYLUREA
95%
MFCD00846955
More...

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

AI-067/31571042 [DBID]
ZINC00983981 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1347.34
ACD/KOC (pH 5.5): 6048.92
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1347.35
ACD/KOC (pH 7.4): 6048.96
Polar Surface Area: 42 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 237.2±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.9E-007 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):  0.9977
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -7.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3560
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0893  (months      )
   Biowin4 (Primary Survey Model) :   3.0528  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2325
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6006
 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):  6.53E-005 Pa (4.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3788 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.407E+004
      Log Koc:  4.148 

 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 = 2.854 (BCF = 714.5)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+006  hours   (4.72E+004 days)
    Half-Life from Model Lake : 1.236E+007  hours   (5.149E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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          5.66         1000       
   Water     7.73            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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