ChemSpider 2D Image | MMT | C20H17ClO

MMT

  • Molecular FormulaC20H17ClO
  • Average mass308.801 Da
  • Monoisotopic mass308.096802 Da
  • ChemSpider ID76191

More details:

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

(chloro(4-methoxyphenyl)methylene)dibenzene
1-[Chlor(diphenyl)methyl]-4-methoxybenzol [German] [ACD/IUPAC Name]
1-[Chloro(diphenyl)methyl]-4-methoxybenzene [ACD/IUPAC Name]
1-[Chloro(diphényl)méthyl]-4-méthoxybenzène [French] [ACD/IUPAC Name]
14470-28-1 [RN]
238-463-8 [EINECS]
4-[Chloro(diphenyl)methyl]phenyl methyl ether
4-Methoxytriphenylchloromethane
4-Methoxytriphenylmethyl chloride
4-Methoxytrityl chloride
More...

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

129208_ALDRICH [DBID]
564249_ALDRICH [DBID]
65367_FLUKA [DBID]
65374_FLUKA [DBID]
94679_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC54121 [DBID]
ZINC03861013 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 208.4±19.4 °C
Index of Refraction: 1.595
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7455.07
ACD/KOC (pH 5.5): 20582.20
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7455.07
ACD/KOC (pH 7.4): 20582.20
Polar Surface Area: 9 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 268.2±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-007  (Modified Grain method)
    Subcooled liquid VP: 9.89E-006 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):  0.1587
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -4.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.7097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1173  (months      )
   Biowin4 (Primary Survey Model) :   3.2350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1728
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3140
 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):  0.00132 Pa (9.89E-006 mm Hg)
  Log Koa (Koawin est  ): 10.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.0034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0759 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2188 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.953E+005
      Log Koc:  5.695 

 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 = 3.661 (BCF = 4584)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1277  hours   (53.2 days)
    Half-Life from Model Lake : 1.408E+004  hours   (586.5 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0924          7.29         1000       
   Water     4.43            1.44e+003    1000       
   Soil      44.5            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 3.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement