ChemSpider 2D Image | CU5740500 | C9H10O3

CU5740500

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID60092

More details:






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

2,5-Dimethoxybenzaldehyd [German] [ACD/IUPAC Name]
2,5-Dimethoxybenzaldehyde [ACD/IUPAC Name]
2,5-Diméthoxybenzaldéhyde [French] [ACD/IUPAC Name]
202-211-5 [EINECS]
2-Ethoxybenzoic acid [ACD/IUPAC Name]
4-08-00-01759 [Beilstein]
4-08-00-01759 (Beilstein Handbook Reference) [Beilstein]
93-02-7 [RN]
Benzaldehyde, 2,5-dimethoxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00003314 [DBID] [MDL number]
W49S1PPL78 [DBID]
38630_FLUKA [DBID]
AI3-19307 [DBID]
AIDS166646 [DBID]
AIDS-166646 [DBID]
BRN 0509301 [DBID]
CCRIS 4693 [DBID]
D130605_ALDRICH [DBID]
NSC 6315 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 283.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 120.6±8.2 °C
Index of Refraction: 1.534
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.30
ACD/KOC (pH 5.5): 221.87
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.30
ACD/KOC (pH 7.4): 221.87
Polar Surface Area: 36 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 149.1±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) =  1.87
    Log Kow (Exper. database match) =  1.91
       Exper. Ref:  Jin,LJ et al. (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00533  (Modified Grain method)
    MP  (exp database):  52 deg C
    BP  (exp database):  270 deg C
    Subcooled liquid VP: 0.00945 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):  1499
       log Kow used: 1.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  795 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1778.2 mg/L
    Wat Sol (Exper. database match) =  795.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-008  atm-m3/mole
   Group Method:   1.86E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.775E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (exp database)
  Log Kaw used:  -5.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2169
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0451
   Biowin6 (MITI Non-Linear Model):   0.9712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8692
 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):  1.26 Pa (0.00945 mm Hg)
  Log Koa (Koawin est  ): 7.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.6E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.000829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9722 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.9
      Log Koc:  1.228 

 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 = 0.771 (BCF = 5.898)
       log Kow used: 1.91 (expkow database)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      41.89  hours   (1.746 days)
    Half-Life from Model Lake :      565.1  hours   (23.55 days)

 Removal In Wastewater Treatment:
    Total removal:               3.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.714           9.18         1000       
   Water     32.7            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 692 hr




                    

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