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ChemSpider 2D Image | (2R)-3-(4-Chlorophenoxy)-2-hydroxypropyl carbamate | C10H12ClNO4

(2R)-3-(4-Chlorophenoxy)-2-hydroxypropyl carbamate

  • Molecular FormulaC10H12ClNO4
  • Average mass245.660 Da
  • Monoisotopic mass245.045486 Da
  • ChemSpider ID5036578
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-3-(4-Chlorophenoxy)-2-hydroxypropyl carbamate [ACD/IUPAC Name]
(2R)-3-(4-Chlorphenoxy)-2-hydroxypropylcarbamat [German] [ACD/IUPAC Name]
1,2-Propanediol, 3-(4-chlorophenoxy)-, 1-carbamate, (2R)- [ACD/Index Name]
Carbamate de (2R)-3-(4-chlorophénoxy)-2-hydroxypropyle [French] [ACD/IUPAC Name]
[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate
[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl] carbamate
212-954-7 [EINECS]
886-74-8 [RN]
carbamic acid [(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl] ester
carbamic acid [(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl] ester
More...

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

NCGC00016548-01 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 481.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 245.2±27.3 °C
Index of Refraction: 1.564
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 123.36
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 123.35
Polar Surface Area: 82 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 179.9±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-007  (Modified Grain method)
    MP  (exp database):  90 deg C
    Subcooled liquid VP: 4.19E-006 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):  4988
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.428E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -12.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8184
   Biowin2 (Non-Linear Model)     :   0.8676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3814
   Biowin6 (MITI Non-Linear Model):   0.3100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2490
 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):  0.000559 Pa (4.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00537 
       Octanol/air (Koa) model:  4.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9133 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.12
      Log Koc:  1.464 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+011  hours   (4.674E+009 days)
    Half-Life from Model Lake : 1.224E+012  hours   (5.099E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.2e-007        8.04         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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