ChemSpider 2D Image | NERAL NITRILE | C10H15N

NERAL NITRILE

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID1267636
  • Double-bond stereo - Double-bond stereo


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

(2Z)-3,7-Dimethyl-2,6-octadienenitrile [ACD/IUPAC Name]
(2Z)-3,7-Diméthyl-2,6-octadiènenitrile [French] [ACD/IUPAC Name]
(2Z)-3,7-Dimethyl-2,6-octadiennitril [German] [ACD/IUPAC Name]
(2Z)-3,7-Dimethylocta-2,6-dienenitrile
(Z)-3,7-Dimethylocta-2,6-dienenitrile
2,6-Octadienenitrile, 3,7-dimethyl-, (2Z)- [ACD/Index Name]
2,6-Octadienenitrile, 3,7-dimethyl-, (Z)-
250-883-3 [EINECS]
31983-27-4 [RN]
cis-3,7-Dimethyl-2,6-octadienenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

157678_ALDRICH [DBID]
H0A28Q5S6U [DBID]
NSC109052 [DBID]
W512508_ALDRICH [DBID]
ZINC01701190 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 247.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 103.7±14.0 °C
Index of Refraction: 1.465
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 358.67
ACD/KOC (pH 5.5): 2345.62
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 358.67
ACD/KOC (pH 7.4): 2345.62
Polar Surface Area: 24 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 173.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0362  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.57
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  540.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-003  atm-m3/mole
   Group Method:   3.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -1.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4523
   Biowin6 (MITI Non-Linear Model):   0.3602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5023
 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):  4.67 Pa (0.035 mm Hg)
  Log Koa (Koawin est  ): 4.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-005 
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  9.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5096 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.369686 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     38.050 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.6
      Log Koc:  2.647 

 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 = 1.969 (BCF = 93.02)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.569  hours
    Half-Life from Model Lake :      141.4  hours   (5.89 days)

 Removal In Wastewater Treatment:
    Total removal:              22.72  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.48  percent
    Total to Air:               11.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0805          0.505        1000       
   Water     19              360          1000       
   Soil      80.1            720          1000       
   Sediment  0.792           3.24e+003    0          
     Persistence Time: 410 hr




                    

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