ChemSpider 2D Image | 3-Azageranylgeranyl diphosphate | C19H37NO7P2

3-Azageranylgeranyl diphosphate

  • Molecular FormulaC19H37NO7P2
  • Average mass453.447 Da
  • Monoisotopic mass453.204529 Da
  • ChemSpider ID394419

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{Methyl[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]amino}ethyl trihydrogen diphosphate [ACD/IUPAC Name]
2-{Methyl[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]amino}ethyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
3-Azageranylgeranyl diphosphate
Diphosphoric acid, mono[2-[methyl[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]amino]ethyl] ester [ACD/Index Name]
Trihydrogénodiphosphate de 2-{méthyl[(3E,7E)-4,8,12-triméthyl-3,7,11-tridécatrién-1-yl]amino}éthyle [French] [ACD/IUPAC Name]
[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxyphosphonic acid
{[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxy}phosphonic acid
150942-60-2 [RN]
2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE
3-aza-geranylgeranyl diphosphoric acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 582.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 305.9±32.9 °C
Index of Refraction: 1.514
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 383.2±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  0.9351
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -17.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3264
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9423  (months      )
   Biowin4 (Primary Survey Model) :   2.9055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3058
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6493
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 22.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  4.22E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.5918 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.288 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.999E+005
      Log Koc:  6.000 

 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 = 1.297 (BCF = 19.79)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+016  hours   (4.597E+014 days)
    Half-Life from Model Lake : 1.204E+017  hours   (5.015E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       4.49e-009       0.162        1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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