ChemSpider 2D Image | N,N-DIMETHYLFORMAMIDE DICYCLOHEXYL ACETAL | C15H29NO2

N,N-DIMETHYLFORMAMIDE DICYCLOHEXYL ACETAL

  • Molecular FormulaC15H29NO2
  • Average mass255.396 Da
  • Monoisotopic mass255.219833 Da
  • ChemSpider ID67403

More details:

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

1,1-Bis(cyclohexyloxy)-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1,1-Bis(cyclohexyloxy)-N,N-dimethylmethanamine [ACD/IUPAC Name]
1,1-Bis(cyclohexyloxy)-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
2016-05-9 [RN]
217-947-2 [EINECS]
Methanamine, 1,1-bis(cyclohexyloxy)-N,N-dimethyl- [ACD/Index Name]
N,N-DIMETHYLFORMAMIDE DICYCLOHEXYL ACETAL
(dicyclohexyloxymethyl)dimethylamine
[2016-05-9] [RN]
[BIS(CYCLOHEXYLOXY)METHYL]DIMETHYLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

142786_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: 310.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 585.09
ACD/KOC (pH 5.5): 3147.77
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 710.90
ACD/KOC (pH 7.4): 3824.61
Polar Surface Area: 22 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 259.2±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000428  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  81.93
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7725.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2740
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0427
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1995
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 8.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  3.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.00311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.5011 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.2
      Log Koc:  2.377 

 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 = 2.400 (BCF = 251.3)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      568.7  hours   (23.7 days)
    Half-Life from Model Lake :       6338  hours   (264.1 days)

 Removal In Wastewater Treatment:
    Total removal:              31.50  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.11  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0603          1.39         1000       
   Water     16.9            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  4.28            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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