ChemSpider 2D Image | Isoproturon | C12H18N2O

Isoproturon

  • Molecular FormulaC12H18N2O
  • Average mass206.284 Da
  • Monoisotopic mass206.141907 Da
  • ChemSpider ID33695

More details:



Featured data source



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

1,1-dimethyl-3-[4-(propan-2-yl)phenyl]urea
200-835-2 [EINECS]
2214033
251-835-4 [EINECS]
3-(4-Isopropylphenyl)-1,1-dimethylharnstoff [German] [ACD/IUPAC Name]
3-(4-Isopropylphenyl)-1,1-dimethylurea [ACD/IUPAC Name]
3-(4-Isopropylphényl)-1,1-diméthylurée [French] [ACD/IUPAC Name]
34123-59-6 [RN]
3-p-Cumenyl-1,1-dimethylurea
Arelon [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66066K098P [DBID]
CGA 18731 [DBID]
36137_RIEDEL [DBID]
45867_RIEDEL [DBID]
BRN 2214033 [DBID]
c0810 [DBID]
C11005 [DBID]
CGA-18731 [DBID]
CL 12150 [DBID]
DPX 6774 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of phenylureas that is 1,1-dimethylurea substituted by a <ital>p</ital>-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its en docrine-disrupting properties. ChEBI CHEBI:6049
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 353.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.4±23.2 °C
Index of Refraction: 1.555
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.00
ACD/KOC (pH 5.5): 513.83
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.00
ACD/KOC (pH 7.4): 513.84
Polar Surface Area: 32 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 196.3±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) =  2.84
    Log Kow (Exper. database match) =  2.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-006  (Modified Grain method)
    MP  (exp database):  158 deg C
    VP  (exp database):  2.47E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 5.11E-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):  143.8
       log Kow used: 2.87 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  65 mg/L (22 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.017 mg/L
    Wat Sol (Exper. database match) =  65.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.12E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (exp database)
  Log Kaw used:  -8.339  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7040
   Biowin2 (Non-Linear Model)     :   0.6585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1232
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0547
 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):  6.81E-005 Pa (5.11E-007 mm Hg)
  Log Koa (Koawin est  ): 11.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  0.0397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.761 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7231 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.9
      Log Koc:  2.399 

 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 = 1.510 (BCF = 32.35)
       log Kow used: 2.87 (expkow database)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.508E+006  hours   (3.128E+005 days)
    Half-Life from Model Lake : 8.191E+007  hours   (3.413E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.000885        21.4         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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