ChemSpider 2D Image | MFCD00067256 | C7H3D5O

MFCD00067256

  • Molecular FormulaC7H3D5O
  • Average mass113.169 Da
  • Monoisotopic mass113.088898 Da
  • ChemSpider ID17340188

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H5)Phenylmethanol [ACD/IUPAC Name]
(2H5)Phenylmethanol [German] [ACD/IUPAC Name]
(2H5)Phénylméthanol [French] [ACD/IUPAC Name]
68661-10-9 [RN]
Benzene-2,3,4,5,6-d5-methanol [ACD/Index Name]
Benzyl-2,3,4,5,6-d5 Alcohol
MFCD00067256
(2,3,4,5,6-Pentadeuteriophenyl)methanol
<2,3,4,5,6-D5>-benzyl alcohol
Benzenemethanol [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

362999_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 204.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 93.9±0.0 °C
Index of Refraction: 1.546
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 107.77
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.85
ACD/KOC (pH 7.4): 107.77
Polar Surface Area: 20 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 103.3±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) =  1.08
    Log Kow (Exper. database match) =  1.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0535  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -15.2 deg C
    BP  (exp database):  205.3 deg C
    VP  (exp database):  9.40E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.105e+004
       log Kow used: 1.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.29e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32322 mg/L
    Wat Sol (Exper. database match) =  42900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-007  atm-m3/mole
   Group Method:   4.66E-008  atm-m3/mole
   Exper Database: 3.37E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (exp database)
  Log Kaw used:  -4.861  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9829
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1422  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5370
   Biowin6 (MITI Non-Linear Model):   0.7077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7025
 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):  12.5 Pa (0.094 mm Hg)
  Log Koa (Koawin est  ): 5.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-007 
       Octanol/air (Koa) model:  2.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.65E-006 
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  1.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2541 E-12 cm3/molecule-sec
      Half-Life =     1.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.66
      Log Koc:  1.195 

 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 = -0.503 (BCF = 0.3141)
       log Kow used: 1.10 (expkow database)

 Volatilization from Water:
    Henry LC:  3.37E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1808  hours   (75.32 days)
    Half-Life from Model Lake : 1.981E+004  hours   (825.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            11.2         1000       
   Water     41.6            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 385 hr

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