ChemSpider 2D Image | NEBURON | C12H16Cl2N2O

NEBURON

  • Molecular FormulaC12H16Cl2N2O
  • Average mass275.174 Da
  • Monoisotopic mass274.063965 Da
  • ChemSpider ID10672

More details:

Featured data source
The Merck Index Online

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

1-Butyl-3-(3,4-dichlorophenyl)-1-methylurea [ACD/IUPAC Name]
1-Butyl-3-(3,4-dichlorophényl)-1-méthylurée [French] [ACD/IUPAC Name]
1-Butyl-3-(3,4-dichlorphenyl)-1-methylharnstoff [German] [ACD/IUPAC Name]
209-096-0 [EINECS]
3-(3,4-Dichlorophenyl)-1-methyl-1-n-butylurea
4MXN71654X
555-37-3 [RN]
MFCD00018140
N-Butyl-N'-(3,4-dichlorophenyl)-N-methylurea
NEBURON
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2733280 [DBID]
36176_RIEDEL [DBID]
BRN 2733280 [DBID]
C11188 [DBID]
Caswell No. 594 [DBID]
EPA Pesticide Chemical Code 012001 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 417.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.2±28.7 °C
Index of Refraction: 1.575
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 673.91
ACD/KOC (pH 5.5): 3683.97
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 673.90
ACD/KOC (pH 7.4): 3683.88
Polar Surface Area: 32 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 219.7±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) =  4.15
    Log Kow (Exper. database match) =  4.10
       Exper. Ref:  Liu,J and Qian,C (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    MP  (exp database):  102 deg C
    Subcooled liquid VP: 1.56E-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):  5.382
       log Kow used: 4.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.8 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9465 mg/L
    Wat Sol (Exper. database match) =  4.80
       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 :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (exp database)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.0437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0795
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6537
 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):  0.00208 Pa (1.56E-005 mm Hg)
  Log Koa (Koawin est  ): 11.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.0605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7584 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  894
      Log Koc:  2.951 

 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 = 2.457 (BCF = 286.4)
       log Kow used: 4.10 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.77E+005  hours   (3.237E+004 days)
    Half-Life from Model Lake : 8.476E+006  hours   (3.532E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00898         14.5         1000       
   Water     10.9            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.25            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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