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- Non-standard isotope

(1,2-²H₂)-2-Propanylbenzene

ChemSpider ID: 10216575
Molecular Formula: C₉H₁₀D₂
Monoisotopic mass: 122.106453 Da
Systematic name

(1,2-²H₂)-2-Propanylbenzene
SMILES and InChIs

SMILES:

[2H]C(C)(C[2H])c1ccccc1 Copied

Std. InChI:

InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3/i1D,8D Copied

Std. InChIKey:

RWGFKTVRMDUZSP-NRIOPPFLSA-N Copied

ChemSpider Searches

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

ACD/LogP:	3.583	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.58	ACD/LogD (pH 7.4):	3.58
ACD/BCF (pH 5.5):	311.13	ACD/BCF (pH 7.4):	311.13
ACD/KOC (pH 5.5):	2118.63	ACD/KOC (pH 7.4):	2118.63
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.491	Molar Refractivity:	40.438 cm³
Molar Volume:	139.506 cm³	Polarizability:	16.031 10^-24cm³
Surface Tension:	28.4950008392334 dyne/cm	Density:	0.876 g/cm³
Flash Point:	31.135 °C	Enthalpy of Vaporization:	37.32 kJ/mol
Boiling Point:	152.409 °C at 760 mmHg	Vapour Pressure:	4.47700023651123 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) =  3.45
    Log Kow (Exper. database match) =  3.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -96 deg C
    BP  (exp database):  152.4 deg C
    VP  (exp database):  4.50E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.03
       log Kow used: 3.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  61.3 mg/L (25 deg C)
        Exper. Ref:  SANEMASA,I ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.85 mg/L
    Wat Sol (Exper. database match) =  61.30
       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 :   1.05E-002  atm-m3/mole
   Group Method:   1.23E-002  atm-m3/mole
   Exper Database: 1.15E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.567E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (exp database)
  Log Kaw used:  -0.328  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.988
      Log Koa (experimental database):  3.980

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3867
   Biowin6 (MITI Non-Linear Model):   0.4894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3366
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0270
     BioHC Half-Life (days)     :  10.6425

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  600 Pa (4.5 mm Hg)
  Log Koa (Exp database): 3.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-009 
       Octanol/air (Koa) model:  2.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-007 
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  1.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9005 E-12 cm3/molecule-sec
      Half-Life =     1.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 2.118 (BCF = 131.3)
       log Kow used: 3.66 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0115 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.175  hours
    Half-Life from Model Lake :      104.7  hours   (4.364 days)

 Removal In Wastewater Treatment:
    Total removal:              83.38  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    10.89  percent
    Total to Air:               72.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.3             39.5         1000       
   Water     24.2            360          1000       
   Soil      65              720          1000       
   Sediment  1.5             3.24e+003    0          
     Persistence Time: 257 hr