ChemSpider 2D Image | 3-Phenyl(2,2,3-~2~H_3_)propanal | C9H7D3O

3-Phenyl(2,2,3-2H3)propanal

  • Molecular FormulaC9H7D3O
  • Average mass137.194 Da
  • Monoisotopic mass137.091995 Da
  • ChemSpider ID8734067
  • Non-standard isotope - Non-standard isotope


More details:






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

3-Phenyl(2,2,3-2H3)propanal [ACD/IUPAC Name]
3-Phenyl(2,2,3-2H3)propanal [German] [ACD/IUPAC Name]
3-Phényl(2,2,3-2H3)propanal [French] [ACD/IUPAC Name]
Benzenepropanal-α,α,β-d3 [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 217.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.509
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.09
ACD/KOC (pH 5.5): 298.09
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.09
ACD/KOC (pH 7.4): 298.09
Polar Surface Area: 17 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 136.1±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0628  (Modified Grain method)
    MP  (exp database):  47 deg C
    BP  (exp database):  224 deg C
    Subcooled liquid VP: 0.0998 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):  1624
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1548.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-006  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -3.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1511
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7592
   Biowin6 (MITI Non-Linear Model):   0.9090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6039
 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):  13.3 Pa (0.0998 mm Hg)
  Log Koa (Koawin est  ): 5.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  8.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  7.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1092 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.1
      Log Koc:  2.046 

 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 = 0.865 (BCF = 7.335)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      384.3  hours   (16.01 days)
    Half-Life from Model Lake :       4290  hours   (178.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.884           8.52         1000       
   Water     31.3            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 421 hr




                    

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