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ChemSpider 2D Image | Benzyloxyacetic Acid | C9H10O3

Benzyloxyacetic Acid

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID256137

More details:

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

(Benzyloxy)acetic acid [ACD/IUPAC Name]
(Benzyloxy)essigsäure [German] [ACD/IUPAC Name]
2-(benzyloxy)acetic acid
30379-55-6 [RN]
Acetic acid, (phenylmethoxy)-
Acetic acid, 2-(phenylmethoxy)- [ACD/Index Name]
Acide (benzyloxy)acétique [French] [ACD/IUPAC Name]
Benzyloxyacetic Acid
(Benzyloxy)-acetic acid
(BENZYLOXY)ACETIC ACID|2-(BENZYLOXY)ACETIC ACID
More...

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

MFCD00274211 [DBID]
432040_ALDRICH [DBID]
AIDS017675 [DBID]
AIDS-017675 [DBID]
CCRIS 4693 [DBID]
NSC153415 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 325.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 133.6±14.4 °C
Index of Refraction: 1.539
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 139.7±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000589  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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):  2.104e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-009  atm-m3/mole
   Group Method:   1.12E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.121E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -6.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5219
   Biowin2 (Non-Linear Model)     :   0.4162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2099  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9887  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4352
   Biowin6 (MITI Non-Linear Model):   0.4161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5253
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 7.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  1.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.0014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3355 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.062E+005  hours   (8592 days)
    Half-Life from Model Lake :  2.25E+006  hours   (9.374E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0783          16.7         1000       
   Water     34.7            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 594 hr

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