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Search term: MF = 'C_{16}H_{25}Cl_{2}N'
ChemSpider 2D Image | stylotellane A | C16H25Cl2N

stylotellane A

  • Molecular FormulaC16H25Cl2N
  • Average mass302.282 Da
  • Monoisotopic mass301.136414 Da
  • ChemSpider ID8147728

  • Double-bond stereo - Double-bond stereo

More details:

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

[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]carbonimidic dichloride [ACD/IUPAC Name]
[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]kohlenstoffimiddichlorid [German] [ACD/IUPAC Name]
Carbonimidic dichloride, N-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
Dichlorure [(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]carbonimidique [French] [ACD/IUPAC Name]
stylotellane A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 370.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 178.1±30.7 °C
Index of Refraction: 1.478
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 119780.42
ACD/KOC (pH 5.5): 150205.48
ACD/LogD (pH 7.4): 6.99
ACD/BCF (pH 7.4): 119781.21
ACD/KOC (pH 7.4): 150206.48
Polar Surface Area: 12 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 29.0±7.0 dyne/cm
Molar Volume: 310.1±7.0 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) =  8.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000262  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003879
       log Kow used: 8.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.008827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.687E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.77  (KowWin est)
  Log Kaw used:  0.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1848  (months      )
   Biowin4 (Primary Survey Model) :   3.2104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0823
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3979
 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):  0.0349 Pa (0.000262 mm Hg)
  Log Koa (Koawin est  ): 8.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-005 
       Octanol/air (Koa) model:  9.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00309 
       Mackay model           :  0.00682 
       Octanol/air (Koa) model:  0.00788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.7733 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.868 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.307E+005
      Log Koc:  5.363 

 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 = 2.389 (BCF = 245)
       log Kow used: 8.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.0356 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.803  hours
    Half-Life from Model Lake :      165.5  hours   (6.894 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0018          0.175        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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