ChemSpider 2D Image | Neophyl chloride | C10H13Cl

Neophyl chloride

  • Molecular FormulaC10H13Cl
  • Average mass168.663 Da
  • Monoisotopic mass168.070572 Da
  • ChemSpider ID61498

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

(1-Chlor-2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
(1-Chloro-2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
(1-Chloro-2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
(1-Chloro-2-methylpropan-2-yl)benzene
(β-Chloro-α,α-dimethyl)ethylbenzene
(β-Chloro-α,α-dimethyl)ethylbenzene
1-Chloro-2-methyl-2-phenylpropane
208-197-7 [EINECS]
2-Chloromethyl-2-phenylpropane
2-methyl-2-phenylpropyl chloride
More...

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

MFCD00000940 [DBID]
OF6E0410NF [DBID]
246506_ALDRICH [DBID]
NSC 54159 [DBID]
NSC54159 [DBID]
NSC923 [DBID]
UNII:OF6E0410NF [DBID]
UNII-OF6E0410NF [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 222.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.503
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 621.88
ACD/KOC (pH 5.5): 3478.05
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 621.88
ACD/KOC (pH 7.4): 3478.05
Polar Surface Area: 0 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 167.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  223 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.6
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-003  atm-m3/mole
   Group Method:   2.50E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -0.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5000
   Biowin2 (Non-Linear Model)     :   0.2381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3704
   Biowin6 (MITI Non-Linear Model):   0.1802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0951
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 4.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0669 E-12 cm3/molecule-sec
      Half-Life =     2.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2346
      Log Koc:  3.370 

 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 = 2.501 (BCF = 316.6)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.367  hours
    Half-Life from Model Lake :      156.5  hours   (6.522 days)

 Removal In Wastewater Treatment:
    Total removal:              43.01  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    36.11  percent
    Total to Air:                6.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.97            50.7         1000       
   Water     10.9            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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