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- Non-standard isotope

1,3-Dimethyl(2-²H)benzene

ChemSpider ID: 10429982
Molecular Formula: C₈H₉D
Average mass: 107.171204 Da
Monoisotopic mass: 107.084526 Da
Systematic name

1,3-Dimethyl(2-²H)benzene
SMILES and InChIs

SMILES:

Cc1cccc(C)c1[2H] Copied

Std. InChI:

InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3/i6D Copied

Std. InChIKey:

IVSZLXZYQVIEFR-RAMDWTOOSA-N Copied
Cite this record
CSID:10429982, http://www.chemspider.com/Chemical-Structure.10429982.html (accessed 11:18, Jun 20, 2013) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.138	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.14	ACD/LogD (pH 7.4):	3.14
ACD/BCF (pH 5.5):	142.96	ACD/BCF (pH 7.4):	142.96
ACD/KOC (pH 5.5):	1214.26	ACD/KOC (pH 7.4):	1214.26
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.5	Molar Refractivity:	35.903 cm³
Molar Volume:	121.984 cm³	Polarizability:	14.233 10^-24cm³
Surface Tension:	28.7910003662109 dyne/cm	Density:	0.879 g/cm³
Flash Point:	25 °C	Enthalpy of Vaporization:	35.66 kJ/mol
Boiling Point:	140.567 °C at 760 mmHg	Vapour Pressure:	7.61299991607666 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.09
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -47.8 deg C
    BP  (exp database):  139.1 deg C
    VP  (exp database):  8.29E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  207.2
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  161 mg/L (25 deg C)
        Exper. Ref:  SANEMASA,I ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.92 mg/L
    Wat Sol (Exper. database match) =  161.00
       Exper. Ref:  SANEMASA,I ET AL. (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-003  atm-m3/mole
   Group Method:   6.14E-003  atm-m3/mole
   Exper Database: 7.18E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.463E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -0.532  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.732
      Log Koa (experimental database):  3.780

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8149  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5121
   Biowin6 (MITI Non-Linear Model):   0.6355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6475
     BioHC Half-Life (days)     :   4.4415

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11E+003 Pa (8.29 mm Hg)
  Log Koa (Exp database): 3.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-009 
       Octanol/air (Koa) model:  1.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-008 
       Mackay model           :  2.17E-007 
       Octanol/air (Koa) model:  1.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5606 E-12 cm3/molecule-sec
      Half-Life =     0.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00718 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.135  hours
    Half-Life from Model Lake :      98.79  hours   (4.116 days)

 Removal In Wastewater Treatment:
    Total removal:              74.82  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.82  percent
    Total to Air:               69.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.96            10.9         1000       
   Water     32.6            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.798           3.24e+003    0          
     Persistence Time: 192 hr