ChemSpider 2D Image | carbanolate | C10H12ClNO2

carbanolate

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID455564

More details:






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

2-Chlor-4,5-dimethylphenyl-methylcarbamat
2-Chlor-4,5-dimethylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
2-Chloro-4,5-dimethylphenol methylcarbamate
2-Chloro-4,5-dimethylphenyl methylcarbamate [ACD/IUPAC Name]
2-Chloro-4,5-dimethylphenyl N-methylcarbamate
2-Chloro-4,5-xylyl N-methylcarbamate
3,4-Dimethyl-6-chlorophenyl N-methylcarbamate
671-04-5 [RN]
6-Chloro-3,4-dimethylphenyl N-methylcarbamate
6-Chloro-3,4-xylyl N-methylcarbamate
More...

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

HSDB 2803 [DBID]
OMS-174 [DBID]
U 12927 [DBID]
U-17004 [DBID]
AI3-25736 [DBID]
BRN 2212762 [DBID]
Caswell No. 219 [DBID]
EPA Pesticide Chemical Code 218900 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1665 (estimated with error: 89) NIST Spectra mainlib_22630
    • Retention Index (Normal Alkane):

      1707.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 671045; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 139.3±27.9 °C
Index of Refraction: 1.530
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.76
ACD/KOC (pH 5.5): 733.98
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.76
ACD/KOC (pH 7.4): 733.96
Polar Surface Area: 38 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 180.4±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000922  (Modified Grain method)
    Subcooled liquid VP: 0.00291 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):  201.7
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -5.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6523
   Biowin2 (Non-Linear Model)     :   0.5306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1389
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5802
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (Koawin est  ): 8.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  9.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.00734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2162 E-12 cm3/molecule-sec
      Half-Life =     1.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.41
      Log Koc:  1.975 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.283E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.253  days   
  Kb Half-Life at pH 7:      62.529  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.343 (BCF = 22.02)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.951E+004  hours   (1230 days)
    Half-Life from Model Lake : 3.221E+005  hours   (1.342E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.191           35.6         1000       
   Water     15.9            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form