ChemSpider 2D Image | (formyl-~2~H)Benzaldehyde | C7H5DO

(formyl-2H)Benzaldehyde

  • Molecular FormulaC7H5DO
  • Average mass107.128 Da
  • Monoisotopic mass107.048141 Da
  • ChemSpider ID9063112
  • Non-standard isotope - Non-standard isotope


More details:






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

(formyl-2H)Benzaldehyd [German] [ACD/IUPAC Name]
(formyl-2H)Benzaldehyde [ACD/IUPAC Name]
(formyl-2H)Benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde-formyl-d [ACD/Index Name]
28106-59-4 [RN]
3592-47-0 [RN]
Benz(aldehyde-d)
Benzaldehyde-d
Benzaldehyde-d1
Benzaldehyde-α-d1

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

488135_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 178.7±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.567
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.84
ACD/KOC (pH 5.5): 178.83
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.84
ACD/KOC (pH 7.4): 178.83
Polar Surface Area: 17 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 101.1±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) =  1.71
    Log Kow (Exper. database match) =  1.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  179 deg C
    VP  (exp database):  1.27E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6100
       log Kow used: 1.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6570 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5128.6 mg/L
    Wat Sol (Exper. database match) =  6570.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
   Exper Database: 2.67E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (exp database)
  Log Kaw used:  -2.962  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1097
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8489
   Biowin6 (MITI Non-Linear Model):   0.9430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6997
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  169 Pa (1.27 mm Hg)
  Log Koa (Koawin est  ): 4.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-008 
       Octanol/air (Koa) model:  6.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-007 
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  5.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8670 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.67
      Log Koc:  1.514 

 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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (expkow database)

 Volatilization from Water:
    Henry LC:  2.67E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      23.64  hours
    Half-Life from Model Lake :      344.3  hours   (14.35 days)

 Removal In Wastewater Treatment:
    Total removal:               3.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.67            19.9         1000       
   Water     38.5            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 346 hr




                    

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