ChemSpider 2D Image | 1-Hydroxy-2-propanyl (3-chlorophenyl)carbamate | C10H12ClNO3

1-Hydroxy-2-propanyl (3-chlorophenyl)carbamate

  • Molecular FormulaC10H12ClNO3
  • Average mass229.660 Da
  • Monoisotopic mass229.050568 Da
  • ChemSpider ID166281

More details:

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

(3-Chlorophényl)carbamate de 1-hydroxy-2-propanyle [French] [ACD/IUPAC Name]
1-Hydroxy-2-propanyl (3-chlorophenyl)carbamate [ACD/IUPAC Name]
1-Hydroxy-2-propanyl-(3-chlorphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, (3-chlorophenyl)-, 2-hydroxy-1-methylethyl ester
Carbamic acid, N-(3-chlorophenyl)-, 2-hydroxy-1-methylethyl ester [ACD/Index Name]
1-Hydroxy-2-propyl-3-chlorocarbanilide
58518-38-0 [RN]
CARBAMIC ACID (3-CHLOROPHENYL)-,2-HYDROXY-ISOPROPYL ESTER
carbamic acid,(3-chlorophenyl)-, 2-hydroxy-1-methylethyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 311.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 142.5±23.7 °C
Index of Refraction: 1.590
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.31
ACD/KOC (pH 5.5): 524.98
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.31
ACD/KOC (pH 7.4): 524.98
Polar Surface Area: 59 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 171.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-006  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  819.9
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3082.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.956E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.4648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.1120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0346
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 12.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7901 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.15
      Log Koc:  1.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.928E-004  L/mol-sec
  Kb Half-Life at pH 8:      37.050  years  
  Kb Half-Life at pH 7:     370.503  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.067 (BCF = 1.166)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.531E+008  hours   (3.555E+007 days)
    Half-Life from Model Lake : 9.307E+009  hours   (3.878E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.13e-005       5.61         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


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